4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide

C29H34ClN9O2 — CID 58263557

About 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide

4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 58263557) has the molecular formula C29H34ClN9O2 and a molecular weight of 576.11 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 58263557
• Molecular Formula: C29H34ClN9O2
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.25
• IUPAC Name: 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide
• SMILES: Cc1cc(C)n(C(=O)N2CCC(NC(=O)N3CCC(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)CC3)CC2)n1
• InChI: InChI=1S/C29H34ClN9O2/c1-18-15-19(2)39(36-18)29(41)38-13-9-21(10-14-38)34-28(40)37-11-7-20(8-12-37)33-27-32-17-24(30)26(35-27)23-16-31-25-6-4-3-5-22(23)25/h3-6,15-17,20-21,31H,7-14H2,1-2H3,(H,34,40)(H,32,33,35)
• InChIKey: HOLVIBSUTIBXIG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 124.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide (CID 58263557) is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide.

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

The canonical SMILES for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide is Cc1cc(C)n(C(=O)N2CCC(NC(=O)N3CCC(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)CC3)CC2)n1.

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

The InChIKey is HOLVIBSUTIBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O2/c1-18-15-19(2)39(36-18)29(41)38-13-9-21(10-14-38)34-28(40)37-11-7-20(8-12-37)33-27-32-17-24(30)26(35-27)23-16-31-25-6-4-3-5-22(23)25/h3-6,15-17,20-21,31H,7-14H2,1-2H3,(H,34,40)(H,32,33,35).

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

4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 576.11 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 58263557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).