(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C22H27N9O2 — CID 97428751

About (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 97428751) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 97428751
• Molecular Formula: C22H27N9O2
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.23
• IUPAC Name: (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccnc1N1CCOCC1)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1
• InChI: InChI=1S/C22H27N9O2/c32-22(25-12-17-3-1-5-24-21(17)29-7-9-33-10-8-29)18-4-2-6-30(13-18)19-11-20(27-15-26-19)31-16-23-14-28-31/h1,3,5,11,14-16,18H,2,4,6-10,12-13H2,(H,25,32)/t18-/m1/s1
• InChIKey: GKDBZBUBPHYPJC-GOSISDBHSA-N
• XLogP: 0.82
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 97428751) is (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1cccnc1N1CCOCC1)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1.

What is the InChIKey of (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is GKDBZBUBPHYPJC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N9O2/c32-22(25-12-17-3-1-5-24-21(17)29-7-9-33-10-8-29)18-4-2-6-30(13-18)19-11-20(27-15-26-19)31-16-23-14-28-31/h1,3,5,11,14-16,18H,2,4,6-10,12-13H2,(H,25,32)/t18-/m1/s1.

What are the key properties of (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97428751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).