2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide

C48H52N16O2 — CID 158278750

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cc3ccccc3n2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/2C24H26N8O/c25-19-9-2-4-11-21(19)29-24-27-13-18(22(26)33)23(30-24)28-16-7-5-8-17(12-16)32-14-15-6-1-3-10-20(15)31-32;25-18-8-1-2-9-19(18)30-24-27-13-17(22(26)33)23(31-24)29-15-6-5-7-16(12-15)32-14-28-20-10-3-4-11-21(20)32/h1,3,5-8,10,12-14,19,21H,2,4,9,11,25H2,(H2,26,33)(H2,27,28,29,30);3-7,10-14,18-19H,1-2,8-9,25H2,(H2,26,33)(H2,27,29,30,31)/t19-,21+;18-,19+/m00/s1
InChIKeyGJYFYDNJFZKDHF-JBOSSVOTSA-N
MW885.05 g/mol
LogP6.68
Rot. Bonds12

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 158278750) has the molecular formula C48H52N16O2 and a molecular weight of 885.05 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID158278750
Molecular FormulaC48H52N16O2
Molecular Weight885.05 g/mol
Exact Mass884.45
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cc3ccccc3n2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/2C24H26N8O/c25-19-9-2-4-11-21(19)29-24-27-13-18(22(26)33)23(30-24)28-16-7-5-8-17(12-16)32-14-15-6-1-3-10-20(15)31-32;25-18-8-1-2-9-19(18)30-24-27-13-17(22(26)33)23(31-24)29-15-6-5-7-16(12-15)32-14-28-20-10-3-4-11-21(20)32/h1,3,5-8,10,12-14,19,21H,2,4,9,11,25H2,(H2,26,33)(H2,27,28,29,30);3-7,10-14,18-19H,1-2,8-9,25H2,(H2,26,33)(H2,27,29,30,31)/t19-,21+;18-,19+/m00/s1
InChIKeyGJYFYDNJFZKDHF-JBOSSVOTSA-N
XLogP6.68
TPSA273.54 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500885.05
LogP ≤ 56.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide (CID 158278750) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cc3ccccc3n2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cnc3ccccc32)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is GJYFYDNJFZKDHF-JBOSSVOTSA-N. The full InChI is InChI=1S/2C24H26N8O/c25-19-9-2-4-11-21(19)29-24-27-13-18(22(26)33)23(30-24)28-16-7-5-8-17(12-16)32-14-15-6-1-3-10-20(15)31-32;25-18-8-1-2-9-19(18)30-24-27-13-17(22(26)33)23(31-24)29-15-6-5-7-16(12-15)32-14-28-20-10-3-4-11-21(20)32/h1,3,5-8,10,12-14,19,21H,2,4,9,11,25H2,(H2,26,33)(H2,27,28,29,30);3-7,10-14,18-19H,1-2,8-9,25H2,(H2,26,33)(H2,27,29,30,31)/t19-,21+;18-,19+/m00/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 885.05 g/mol, XLogP of 6.68, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-indazol-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 158278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).