5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C26H31N9O3 — CID 118143279

About 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 118143279) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118143279
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(N2CCC[C@@H](NCc3cccnc3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C26H31N9O3/c27-23(36)22-24(30-20-7-5-19(6-8-20)25(37)34-11-13-38-14-12-34)31-26(33-32-22)35-10-2-4-21(17-35)29-16-18-3-1-9-28-15-18/h1,3,5-9,15,21,29H,2,4,10-14,16-17H2,(H2,27,36)(H,30,31,33)/t21-/m1/s1
• InChIKey: BZBZXFGBFFICQO-OAQYLSRUSA-N
• XLogP: 1.34
• TPSA: 151.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 118143279) is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](NCc3cccnc3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

What is the InChIKey of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is BZBZXFGBFFICQO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N9O3/c27-23(36)22-24(30-20-7-5-19(6-8-20)25(37)34-11-13-38-14-12-34)31-26(33-32-22)35-10-2-4-21(17-35)29-16-18-3-1-9-28-15-18/h1,3,5-9,15,21,29H,2,4,10-14,16-17H2,(H2,27,36)(H,30,31,33)/t21-/m1/s1.

What are the key properties of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).