N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate

C80H84N20O11 — CID 158043017

IUPACN-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
SMILESCNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(=O)OC)cc3[nH]2)n1.CNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(N)=O)cc3[nH]2)n1.COC(=O)C(CN(c1ccccc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H26N8O3.C27H25N9O2.C25H33N3O6/c1-29-28-31-15-13-21(35-28)25-32-20-12-11-18(16-22(20)33-25)26(37)34-23(27(38)39-2)17-36(19-8-4-3-5-9-19)24-10-6-7-14-30-24;1-29-27-31-14-12-20(35-27)25-32-19-11-10-17(15-21(19)33-25)26(38)34-22(24(28)37)16-36(18-7-3-2-4-8-18)23-9-5-6-13-30-23;1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)19(21(29)32-7)17-27(18-13-9-8-10-14-18)20-15-11-12-16-26-20/h3-16,23H,17H2,1-2H3,(H,32,33)(H,34,37)(H,29,31,35);2-15,22H,16H2,1H3,(H2,28,37)(H,32,33)(H,34,38)(H,29,31,35);8-16,19H,17H2,1-7H3
InChIKeyFIOSVWLZJMOMDL-UHFFFAOYSA-N
MW1501.68 g/mol
LogP11.38
Rot. Bonds24

About N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate

N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (PubChem CID 158043017) has the molecular formula C80H84N20O11 and a molecular weight of 1501.68 g/mol. Its IUPAC name is N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.

Molecular Properties

Compound NameN-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
PubChem CID158043017
Molecular FormulaC80H84N20O11
Molecular Weight1501.68 g/mol
Exact Mass1500.66
IUPAC NameN-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
SMILESCNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(=O)OC)cc3[nH]2)n1.CNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(N)=O)cc3[nH]2)n1.COC(=O)C(CN(c1ccccc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H26N8O3.C27H25N9O2.C25H33N3O6/c1-29-28-31-15-13-21(35-28)25-32-20-12-11-18(16-22(20)33-25)26(37)34-23(27(38)39-2)17-36(19-8-4-3-5-9-19)24-10-6-7-14-30-24;1-29-27-31-14-12-20(35-27)25-32-19-11-10-17(15-21(19)33-25)26(38)34-22(24(28)37)16-36(18-7-3-2-4-8-18)23-9-5-6-13-30-23;1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)19(21(29)32-7)17-27(18-13-9-8-10-14-18)20-15-11-12-16-26-20/h3-16,23H,17H2,1-2H3,(H,32,33)(H,34,37)(H,29,31,35);2-15,22H,16H2,1H3,(H2,28,37)(H,32,33)(H,34,38)(H,29,31,35);8-16,19H,17H2,1-7H3
InChIKeyFIOSVWLZJMOMDL-UHFFFAOYSA-N
XLogP11.38
TPSA391.10 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.68
LogP ≤ 511.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate with MolForge

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Related Compounds

3-[6-[10-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166666
3-[6-[10-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166671
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
PI3K/mTOR Inhibitor-6
CID 153532120
(S)-6-Amino-2-[(S)-2-{[1-(1H-benzoimidazole-5-carbonyl)-piperidine-3-carbonyl]-amino}-3-(1H-indol-3-yl)-butyrylamino]-hexanoic acid tert-butyl ester
CID 44354851
N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-benzimidazole-2-carboxamide
CID 164627898
(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]-3H-benzimidazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 153532119
US10994015, Example 71
CID 135157112
US10994015, Example 78
CID 135157178
US10994015, Example 287
CID 156327994
2-[4-[[4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
CID 44457977
2-methyl-1-[5-[3-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]phenyl]-2-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 137635968

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The IUPAC name of N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (CID 158043017) is N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.
What is the SMILES notation for N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The canonical SMILES for N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is CNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(=O)OC)cc3[nH]2)n1.CNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(N)=O)cc3[nH]2)n1.COC(=O)C(CN(c1ccccc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The InChIKey is FIOSVWLZJMOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3.C27H25N9O2.C25H33N3O6/c1-29-28-31-15-13-21(35-28)25-32-20-12-11-18(16-22(20)33-25)26(37)34-23(27(38)39-2)17-36(19-8-4-3-5-9-19)24-10-6-7-14-30-24;1-29-27-31-14-12-20(35-27)25-32-19-11-10-17(15-21(19)33-25)26(38)34-22(24(28)37)16-36(18-7-3-2-4-8-18)23-9-5-6-13-30-23;1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)19(21(29)32-7)17-27(18-13-9-8-10-14-18)20-15-11-12-16-26-20/h3-16,23H,17H2,1-2H3,(H,32,33)(H,34,37)(H,29,31,35);2-15,22H,16H2,1H3,(H2,28,37)(H,32,33)(H,34,38)(H,29,31,35);8-16,19H,17H2,1-7H3.
What are the key properties of N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate has a molecular weight of 1501.68 g/mol, XLogP of 11.38, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate;methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is sourced from PubChem (CID 158043017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).