(3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C22H31N7O — CID 95397635

About (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 95397635) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 95397635
• Molecular Formula: C22H31N7O
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.26
• IUPAC Name: (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• SMILES: Cc1cnc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)nc1N
• InChI: InChI=1S/C22H31N7O/c1-16-12-26-22(27-20(16)23)28-10-6-19(7-11-28)29-9-3-5-18(15-29)21(30)25-14-17-4-2-8-24-13-17/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3,(H,25,30)(H2,23,26,27)/t18-/m0/s1
• InChIKey: NFZFFGGYQIAQKI-SFHVURJKSA-N
• XLogP: 1.76
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 95397635) is (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is Cc1cnc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)nc1N.

What is the InChIKey of (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

The InChIKey is NFZFFGGYQIAQKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N7O/c1-16-12-26-22(27-20(16)23)28-10-6-19(7-11-28)29-9-3-5-18(15-29)21(30)25-14-17-4-2-8-24-13-17/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3,(H,25,30)(H2,23,26,27)/t18-/m0/s1.

What are the key properties of (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?

(3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95397635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).