N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide

C89H118N22O8 — CID 158174610

IUPACN-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN4CCCCC4)cc3)nc21
InChIInChI=1S/C25H34N6O2.C22H30N6O2.C22H29N5O2.C20H25N5O2/c1-3-21(4-2)31-22(32)16-19-17-27-25(29-23(19)31)28-20-10-8-18(9-11-20)24(33)26-12-15-30-13-6-5-7-14-30;1-5-18(6-2)28-19(29)13-16-14-24-22(26-20(16)28)25-17-9-7-15(8-10-17)21(30)23-11-12-27(3)4;1-6-17(7-2)27-18(28)12-15-13-23-21(25-19(15)27)24-16-10-8-14(9-11-16)20(29)26-22(3,4)5;1-5-16(6-2)25-17(26)11-14-12-21-20(23-18(14)25)22-15-9-7-13(8-10-15)19(27)24(3)4/h8-11,17,21H,3-7,12-16H2,1-2H3,(H,26,33)(H,27,28,29);7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,30)(H,24,25,26);8-11,13,17H,6-7,12H2,1-5H3,(H,26,29)(H,23,24,25);7-10,12,16H,5-6,11H2,1-4H3,(H,21,22,23)
InChIKeyFXVXMTZWFWGFHU-UHFFFAOYSA-N
MW1624.07 g/mol
LogP12.93
Rot. Bonds30

About N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide

N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 158174610) has the molecular formula C89H118N22O8 and a molecular weight of 1624.07 g/mol. Its IUPAC name is N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID158174610
Molecular FormulaC89H118N22O8
Molecular Weight1624.07 g/mol
Exact Mass1622.95
IUPAC NameN-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN4CCCCC4)cc3)nc21
InChIInChI=1S/C25H34N6O2.C22H30N6O2.C22H29N5O2.C20H25N5O2/c1-3-21(4-2)31-22(32)16-19-17-27-25(29-23(19)31)28-20-10-8-18(9-11-20)24(33)26-12-15-30-13-6-5-7-14-30;1-5-18(6-2)28-19(29)13-16-14-24-22(26-20(16)28)25-17-9-7-15(8-10-17)21(30)23-11-12-27(3)4;1-6-17(7-2)27-18(28)12-15-13-23-21(25-19(15)27)24-16-10-8-14(9-11-16)20(29)26-22(3,4)5;1-5-16(6-2)25-17(26)11-14-12-21-20(23-18(14)25)22-15-9-7-13(8-10-15)19(27)24(3)4/h8-11,17,21H,3-7,12-16H2,1-2H3,(H,26,33)(H,27,28,29);7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,30)(H,24,25,26);8-11,13,17H,6-7,12H2,1-5H3,(H,26,29)(H,23,24,25);7-10,12,16H,5-6,11H2,1-4H3,(H,21,22,23)
InChIKeyFXVXMTZWFWGFHU-UHFFFAOYSA-N
XLogP12.93
TPSA346.57 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001624.07
LogP ≤ 512.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide with MolForge

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Related Compounds

2'-((4-(4-methylpiperazine-1-carbonyl)phenyl)amino)-6'H-spiro[cyclohexane-1,9'-pyrrolo[1,5-a:2,3-d']dipyrimidin]-7'(8'H)-one
CID 162360319
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[[5-fluoro-4-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 177653575
(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 54673681
N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 87130249
1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 90750997
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
(2S)-1-[4-[[7-[(3R,4S)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 140233770
7-cyclopentyl-2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 153631219
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157096621
4-[[4-[[(1S,2S)-2-(2-fluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-(methylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157099753
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;N-(4-methylphenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-benzimidazol-4-yl)-2-(trifluoromethyl)benzamide
CID 157126353
4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157129430

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide (CID 158174610) is N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN(C)C)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(C(=O)NCCN4CCCCC4)cc3)nc21.
What is the InChIKey of N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is FXVXMTZWFWGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2.C22H30N6O2.C22H29N5O2.C20H25N5O2/c1-3-21(4-2)31-22(32)16-19-17-27-25(29-23(19)31)28-20-10-8-18(9-11-20)24(33)26-12-15-30-13-6-5-7-14-30;1-5-18(6-2)28-19(29)13-16-14-24-22(26-20(16)28)25-17-9-7-15(8-10-17)21(30)23-11-12-27(3)4;1-6-17(7-2)27-18(28)12-15-13-23-21(25-19(15)27)24-16-10-8-14(9-11-16)20(29)26-22(3,4)5;1-5-16(6-2)25-17(26)11-14-12-21-20(23-18(14)25)22-15-9-7-13(8-10-15)19(27)24(3)4/h8-11,17,21H,3-7,12-16H2,1-2H3,(H,26,33)(H,27,28,29);7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,30)(H,24,25,26);8-11,13,17H,6-7,12H2,1-5H3,(H,26,29)(H,23,24,25);7-10,12,16H,5-6,11H2,1-4H3,(H,21,22,23).
What are the key properties of N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide?
N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 1624.07 g/mol, XLogP of 12.93, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;N,N-dimethyl-4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzamide;4-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 158174610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).