(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C22H31N7O — CID 96582322

About (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 96582322) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 96582322
• Molecular Formula: C22H31N7O
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.26
• IUPAC Name: (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• SMILES: CNc1ccnc(N2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)n1
• InChI: InChI=1S/C22H31N7O/c1-23-20-7-11-25-22(27-20)28-13-8-19(9-14-28)29-12-4-5-17(16-29)21(30)26-15-18-6-2-3-10-24-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,26,30)(H,23,25,27)/t17-/m0/s1
• InChIKey: MHDWITIOSMGFBP-KRWDZBQOSA-N
• XLogP: 1.91
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 96582322) is (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is CNc1ccnc(N2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)n1.

What is the InChIKey of (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is MHDWITIOSMGFBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N7O/c1-23-20-7-11-25-22(27-20)28-13-8-19(9-14-28)29-12-4-5-17(16-29)21(30)26-15-18-6-2-3-10-24-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,26,30)(H,23,25,27)/t17-/m0/s1.

What are the key properties of (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).