cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C25H25ClN6O — CID 118034014

About cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 118034014) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 118034014
• Molecular Formula: C25H25ClN6O
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.18
• IUPAC Name: cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: Nc1ccc(NC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C25H25ClN6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-15(12-18)24(33)30-17-10-8-16(27)9-11-17/h1-2,6-11,13-15,18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32)/t15-,18+/m0/s1
• InChIKey: YZZPOUOKOSXKME-MAUKXSAKSA-N
• XLogP: 5.47
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 118034014) is cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is Nc1ccc(NC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is YZZPOUOKOSXKME-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-15(12-18)24(33)30-17-10-8-16(27)9-11-17/h1-2,6-11,13-15,18,28H,3-5,12,27H2,(H,30,33)(H,29,31,32)/t15-,18+/m0/s1.

What are the key properties of cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 5.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-(4-aminophenyl)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 118034014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).