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

C23H33N7O — CID 95463438

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

(3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 95463438) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 95463438
• Molecular Formula: C23H33N7O
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.27
• IUPAC Name: (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• SMILES: CCNc1ccnc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)n1
• InChI: InChI=1S/C23H33N7O/c1-2-25-21-7-11-26-23(28-21)29-13-8-20(9-14-29)30-12-4-6-19(17-30)22(31)27-16-18-5-3-10-24-15-18/h3,5,7,10-11,15,19-20H,2,4,6,8-9,12-14,16-17H2,1H3,(H,27,31)(H,25,26,28)/t19-/m0/s1
• InChIKey: KZVWFPAABSSUBY-IBGZPJMESA-N
• XLogP: 2.30
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 95463438) is (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is CCNc1ccnc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)n1.

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

The InChIKey is KZVWFPAABSSUBY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N7O/c1-2-25-21-7-11-26-23(28-21)29-13-8-20(9-14-29)30-12-4-6-19(17-30)22(31)27-16-18-5-3-10-24-15-18/h3,5,7,10-11,15,19-20H,2,4,6,8-9,12-14,16-17H2,1H3,(H,27,31)(H,25,26,28)/t19-/m0/s1.

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

(3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95463438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).