tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride

C119H160ClF12N29O18 — CID 160557211

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(N)CC1.CN(C)CC(=O)O.COc1cc(C(=O)NC2CCCCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCN(C(=O)CN(C)C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)O)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.Cl
InChIInChI=1S/C30H39F3N8O4.C27H33F3N6O3.C26H32F3N7O3.C21H22F3N5O4.C10H20N2O2.C4H9NO2.CH4.ClH/c1-38(2)16-25(42)40-11-9-18(10-12-40)35-27(43)20-13-24(45-4)22(14-21(20)31)36-29-34-15-23-26(37-29)41(19-7-5-6-8-19)17-30(32,33)28(44)39(23)3;1-35-21-14-31-26(34-23(21)36(17-10-6-7-11-17)15-27(29,30)25(35)38)33-20-13-19(28)18(12-22(20)39-2)24(37)32-16-8-4-3-5-9-16;1-35-20-13-31-25(34-22(20)36(16-5-3-4-6-16)14-26(28,29)24(35)38)33-19-12-18(27)17(11-21(19)39-2)23(37)32-15-7-9-30-10-8-15;1-28-15-9-25-20(26-14-8-13(22)12(18(30)31)7-16(14)33-2)27-17(15)29(11-5-3-4-6-11)10-21(23,24)19(28)32;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-5(2)3-4(6)7;;/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,35,43)(H,34,36,37);12-14,16-17H,3-11,15H2,1-2H3,(H,32,37)(H,31,33,34);11-13,15-16,30H,3-10,14H2,1-2H3,(H,32,37)(H,31,33,34);7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H,25,26,27);8H,4-7,11H2,1-3H3;3H2,1-2H3,(H,6,7);1H4;1H
InChIKeyWKBIWNKSBRIENP-UHFFFAOYSA-N
MW2548.20 g/mol
LogP16.47
Rot. Bonds27

About tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride

tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride (PubChem CID 160557211) has the molecular formula C119H160ClF12N29O18 and a molecular weight of 2548.20 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride
PubChem CID160557211
Molecular FormulaC119H160ClF12N29O18
Molecular Weight2548.20 g/mol
Exact Mass2546.20
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(N)CC1.CN(C)CC(=O)O.COc1cc(C(=O)NC2CCCCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCN(C(=O)CN(C)C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)O)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.Cl
InChIInChI=1S/C30H39F3N8O4.C27H33F3N6O3.C26H32F3N7O3.C21H22F3N5O4.C10H20N2O2.C4H9NO2.CH4.ClH/c1-38(2)16-25(42)40-11-9-18(10-12-40)35-27(43)20-13-24(45-4)22(14-21(20)31)36-29-34-15-23-26(37-29)41(19-7-5-6-8-19)17-30(32,33)28(44)39(23)3;1-35-21-14-31-26(34-23(21)36(17-10-6-7-11-17)15-27(29,30)25(35)38)33-20-13-19(28)18(12-22(20)39-2)24(37)32-16-8-4-3-5-9-16;1-35-20-13-31-25(34-22(20)36(16-5-3-4-6-16)14-26(28,29)24(35)38)33-19-12-18(27)17(11-21(19)39-2)23(37)32-15-7-9-30-10-8-15;1-28-15-9-25-20(26-14-8-13(22)12(18(30)31)7-16(14)33-2)27-17(15)29(11-5-3-4-6-11)10-21(23,24)19(28)32;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-5(2)3-4(6)7;;/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,35,43)(H,34,36,37);12-14,16-17H,3-11,15H2,1-2H3,(H,32,37)(H,31,33,34);11-13,15-16,30H,3-10,14H2,1-2H3,(H,32,37)(H,31,33,34);7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H,25,26,27);8H,4-7,11H2,1-3H3;3H2,1-2H3,(H,6,7);1H4;1H
InChIKeyWKBIWNKSBRIENP-UHFFFAOYSA-N
XLogP16.47
TPSA538.64 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002548.20
LogP ≤ 516.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Analyze tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate
CID 156865836
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 170003963
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide
CID 170401843
N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
CID 143783267
tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]azetidine-1-carboxylate
CID 58014986
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 156865803
benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate
CID 156865751
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 167463038
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 156865744
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide
CID 170400898
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 167462946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride (CID 160557211) is tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCC(N)CC1.CN(C)CC(=O)O.COc1cc(C(=O)NC2CCCCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCN(C(=O)CN(C)C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.COc1cc(C(=O)O)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.Cl.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride?
The InChIKey is WKBIWNKSBRIENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O4.C27H33F3N6O3.C26H32F3N7O3.C21H22F3N5O4.C10H20N2O2.C4H9NO2.CH4.ClH/c1-38(2)16-25(42)40-11-9-18(10-12-40)35-27(43)20-13-24(45-4)22(14-21(20)31)36-29-34-15-23-26(37-29)41(19-7-5-6-8-19)17-30(32,33)28(44)39(23)3;1-35-21-14-31-26(34-23(21)36(17-10-6-7-11-17)15-27(29,30)25(35)38)33-20-13-19(28)18(12-22(20)39-2)24(37)32-16-8-4-3-5-9-16;1-35-20-13-31-25(34-22(20)36(16-5-3-4-6-16)14-26(28,29)24(35)38)33-19-12-18(27)17(11-21(19)39-2)23(37)32-15-7-9-30-10-8-15;1-28-15-9-25-20(26-14-8-13(22)12(18(30)31)7-16(14)33-2)27-17(15)29(11-5-3-4-6-11)10-21(23,24)19(28)32;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-5(2)3-4(6)7;;/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,35,43)(H,34,36,37);12-14,16-17H,3-11,15H2,1-2H3,(H,32,37)(H,31,33,34);11-13,15-16,30H,3-10,14H2,1-2H3,(H,32,37)(H,31,33,34);7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H,25,26,27);8H,4-7,11H2,1-3H3;3H2,1-2H3,(H,6,7);1H4;1H.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride?
tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride has a molecular weight of 2548.20 g/mol, XLogP of 16.47, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride is sourced from PubChem (CID 160557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).