5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C26H31ClN8O — CID 59168291

About 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59168291) has the molecular formula C26H31ClN8O and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 59168291
• Molecular Formula: C26H31ClN8O
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.23
• IUPAC Name: 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1cncc(-c2cc(N3CCN(c4ncc(C(N)=O)cc4Cl)C[C@@H]3C)nc(N3CCC[C@@H]3C)n2)c1
• InChI: InChI=1S/C26H31ClN8O/c1-16-9-19(13-29-12-16)22-11-23(32-26(31-22)35-6-4-5-17(35)2)34-8-7-33(15-18(34)3)25-21(27)10-20(14-30-25)24(28)36/h9-14,17-18H,4-8,15H2,1-3H3,(H2,28,36)/t17-,18-/m0/s1
• InChIKey: CJBXDNAHQYMZTO-ROUUACIJSA-N
• XLogP: 3.70
• TPSA: 104.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59168291) is 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is Cc1cncc(-c2cc(N3CCN(c4ncc(C(N)=O)cc4Cl)C[C@@H]3C)nc(N3CCC[C@@H]3C)n2)c1.

What is the InChIKey of 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is CJBXDNAHQYMZTO-ROUUACIJSA-N. The full InChI is InChI=1S/C26H31ClN8O/c1-16-9-19(13-29-12-16)22-11-23(32-26(31-22)35-6-4-5-17(35)2)34-8-7-33(15-18(34)3)25-21(27)10-20(14-30-25)24(28)36/h9-14,17-18H,4-8,15H2,1-3H3,(H2,28,36)/t17-,18-/m0/s1.

What are the key properties of 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-3-methyl-4-[6-(5-methyl-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59168291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).