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

C24H26N8O — CID 57471929

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471929) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 57471929
• Molecular Formula: C24H26N8O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2cnc3ccccc32)c1
• InChI: InChI=1S/C24H26N8O/c25-18-8-1-2-9-19(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/h3-7,10-14,18-19H,1-2,8-9,25H2,(H2,26,33)(H2,27,29,30,31)/t18-,19+/m0/s1
• InChIKey: WTFMDXFRGNVPEE-RBUKOAKNSA-N
• XLogP: 3.34
• TPSA: 136.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 57471929) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide is 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?

The InChIKey is WTFMDXFRGNVPEE-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H26N8O/c25-18-8-1-2-9-19(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/h3-7,10-14,18-19H,1-2,8-9,25H2,(H2,26,33)(H2,27,29,30,31)/t18-,19+/m0/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-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 57471929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).