(3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide

C24H23ClN6O — CID 118417809

About (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide

(3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide (PubChem CID 118417809) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
• PubChem CID: 118417809
• Molecular Formula: C24H23ClN6O
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.16
• IUPAC Name: (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1)[C@H]1CCCNC1
• InChI: InChI=1S/C24H23ClN6O/c25-20-14-28-24(31-22(20)19-13-27-21-9-2-1-8-18(19)21)30-17-7-3-6-16(11-17)29-23(32)15-5-4-10-26-12-15/h1-3,6-9,11,13-15,26-27H,4-5,10,12H2,(H,29,32)(H,28,30,31)/t15-/m0/s1
• InChIKey: DKCQXKZTESAELG-HNNXBMFYSA-N
• XLogP: 4.96
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide (CID 118417809) is (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1)[C@H]1CCCNC1.

What is the InChIKey of (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?

The InChIKey is DKCQXKZTESAELG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-14-28-24(31-22(20)19-13-27-21-9-2-1-8-18(19)21)30-17-7-3-6-16(11-17)29-23(32)15-5-4-10-26-12-15/h1-3,6-9,11,13-15,26-27H,4-5,10,12H2,(H,29,32)(H,28,30,31)/t15-/m0/s1.

What are the key properties of (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide?

(3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 118417809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).