4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide

C101H129F5N24O14 — CID 160875571

IUPAC4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CC(F)(F)C2)CC(C)(C)C(=O)N3C)c(OC)c1.CNC(=O)c1ccc(Nc2ncc3c(n2)N(CC2CC2(C)F)CC(C)(C)C(=O)N3C)c(OC)c1.COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CC(F)(F)C1)CC(C)(C)C(=O)N2C.COc1cc(C(=O)N[C@H]2CCOC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C27H34F2N6O4.C27H36N6O4.C24H31FN6O3.C23H28F2N6O3/c1-26(2)15-35(18-12-27(28,29)13-18)22-20(34(3)24(26)37)14-30-25(33-22)32-19-6-5-16(11-21(19)38-4)23(36)31-17-7-9-39-10-8-17;1-27(2)16-33(19-7-5-6-8-19)23-21(32(3)25(27)35)14-28-26(31-23)30-20-10-9-17(13-22(20)36-4)24(34)29-18-11-12-37-15-18;1-23(2)13-31(12-15-10-24(15,3)25)19-17(30(5)21(23)33)11-27-22(29-19)28-16-8-7-14(20(32)26-4)9-18(16)34-6;1-22(2)12-31(14-9-23(24,25)10-14)18-16(30(4)20(22)33)11-27-21(29-18)28-15-7-6-13(19(32)26-3)8-17(15)34-5/h5-6,11,14,17-18H,7-10,12-13,15H2,1-4H3,(H,31,36)(H,30,32,33);9-10,13-14,18-19H,5-8,11-12,15-16H2,1-4H3,(H,29,34)(H,28,30,31);7-9,11,15H,10,12-13H2,1-6H3,(H,26,32)(H,27,28,29);6-8,11,14H,9-10,12H2,1-5H3,(H,26,32)(H,27,28,29)/t;18-;;/m.0../s1
InChIKeySMIPCQOIFBUZLH-QQHZQADKSA-N
MW1998.29 g/mol
LogP13.58
Rot. Bonds23

About 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 160875571) has the molecular formula C101H129F5N24O14 and a molecular weight of 1998.29 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID160875571
Molecular FormulaC101H129F5N24O14
Molecular Weight1998.29 g/mol
Exact Mass1997.00
IUPAC Name4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CC(F)(F)C2)CC(C)(C)C(=O)N3C)c(OC)c1.CNC(=O)c1ccc(Nc2ncc3c(n2)N(CC2CC2(C)F)CC(C)(C)C(=O)N3C)c(OC)c1.COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CC(F)(F)C1)CC(C)(C)C(=O)N2C.COc1cc(C(=O)N[C@H]2CCOC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C27H34F2N6O4.C27H36N6O4.C24H31FN6O3.C23H28F2N6O3/c1-26(2)15-35(18-12-27(28,29)13-18)22-20(34(3)24(26)37)14-30-25(33-22)32-19-6-5-16(11-21(19)38-4)23(36)31-17-7-9-39-10-8-17;1-27(2)16-33(19-7-5-6-8-19)23-21(32(3)25(27)35)14-28-26(31-23)30-20-10-9-17(13-22(20)36-4)24(34)29-18-11-12-37-15-18;1-23(2)13-31(12-15-10-24(15,3)25)19-17(30(5)21(23)33)11-27-22(29-19)28-16-8-7-14(20(32)26-4)9-18(16)34-6;1-22(2)12-31(14-9-23(24,25)10-14)18-16(30(4)20(22)33)11-27-21(29-18)28-15-7-6-13(19(32)26-3)8-17(15)34-5/h5-6,11,14,17-18H,7-10,12-13,15H2,1-4H3,(H,31,36)(H,30,32,33);9-10,13-14,18-19H,5-8,11-12,15-16H2,1-4H3,(H,29,34)(H,28,30,31);7-9,11,15H,10,12-13H2,1-6H3,(H,26,32)(H,27,28,29);6-8,11,14H,9-10,12H2,1-5H3,(H,26,32)(H,27,28,29)/t;18-;;/m.0../s1
InChIKeySMIPCQOIFBUZLH-QQHZQADKSA-N
XLogP13.58
TPSA417.22 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms144
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.29
LogP ≤ 513.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 160875571) is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CC(F)(F)C2)CC(C)(C)C(=O)N3C)c(OC)c1.CNC(=O)c1ccc(Nc2ncc3c(n2)N(CC2CC2(C)F)CC(C)(C)C(=O)N3C)c(OC)c1.COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CC(F)(F)C1)CC(C)(C)C(=O)N2C.COc1cc(C(=O)N[C@H]2CCOC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is SMIPCQOIFBUZLH-QQHZQADKSA-N. The full InChI is InChI=1S/C27H34F2N6O4.C27H36N6O4.C24H31FN6O3.C23H28F2N6O3/c1-26(2)15-35(18-12-27(28,29)13-18)22-20(34(3)24(26)37)14-30-25(33-22)32-19-6-5-16(11-21(19)38-4)23(36)31-17-7-9-39-10-8-17;1-27(2)16-33(19-7-5-6-8-19)23-21(32(3)25(27)35)14-28-26(31-23)30-20-10-9-17(13-22(20)36-4)24(34)29-18-11-12-37-15-18;1-23(2)13-31(12-15-10-24(15,3)25)19-17(30(5)21(23)33)11-27-22(29-19)28-16-8-7-14(20(32)26-4)9-18(16)34-6;1-22(2)12-31(14-9-23(24,25)10-14)18-16(30(4)20(22)33)11-27-21(29-18)28-15-7-6-13(19(32)26-3)8-17(15)34-5/h5-6,11,14,17-18H,7-10,12-13,15H2,1-4H3,(H,31,36)(H,30,32,33);9-10,13-14,18-19H,5-8,11-12,15-16H2,1-4H3,(H,29,34)(H,28,30,31);7-9,11,15H,10,12-13H2,1-6H3,(H,26,32)(H,27,28,29);6-8,11,14H,9-10,12H2,1-5H3,(H,26,32)(H,27,28,29)/t;18-;;/m.0../s1.
What are the key properties of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide?
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 1998.29 g/mol, XLogP of 13.58, 23 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(3S)-oxolan-3-yl]benzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[9-(3,3-difluorocyclobutyl)-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide;4-[[9-[(2-fluoro-2-methylcyclopropyl)methyl]-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 160875571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).