N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide

C27H26ClN7O3 — CID 121290979

About N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide

N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide (PubChem CID 121290979) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide.

Molecular Properties

• Compound Name: N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide
• PubChem CID: 121290979
• Molecular Formula: C27H26ClN7O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide
• SMILES: NC(=O)C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C27H26ClN7O3/c28-21-14-31-27(35-23(21)20-13-30-22-7-2-1-6-19(20)22)34-18-5-3-4-17(12-18)33-25(37)15-8-10-16(11-9-15)32-26(38)24(29)36/h1-2,6-11,13-14,17-18,30H,3-5,12H2,(H2,29,36)(H,32,38)(H,33,37)(H,31,34,35)/t17-,18+/m0/s1
• InChIKey: OLLSHBBSLYOHPV-ZWKOTPCHSA-N
• XLogP: 3.86
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide?

The IUPAC name of N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide (CID 121290979) is N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide.

What is the SMILES notation for N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide?

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

What is the InChIKey of N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide?

The InChIKey is OLLSHBBSLYOHPV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c28-21-14-31-27(35-23(21)20-13-30-22-7-2-1-6-19(20)22)34-18-5-3-4-17(12-18)33-25(37)15-8-10-16(11-9-15)32-26(38)24(29)36/h1-2,6-11,13-14,17-18,30H,3-5,12H2,(H2,29,36)(H,32,38)(H,33,37)(H,31,34,35)/t17-,18+/m0/s1.

What are the key properties of N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide?

N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide has a molecular weight of 532.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide is sourced from PubChem (CID 121290979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).