5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C29H41N9O4 — CID 138504232

About 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 138504232) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 138504232
• Molecular Formula: C29H41N9O4
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.33
• IUPAC Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)C1CCN(C(=O)N[C@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)CC1
• InChI: InChI=1S/C29H41N9O4/c1-19(2)20-9-12-37(13-10-20)29(41)32-23-4-3-11-38(18-23)28-33-26(24(25(30)39)34-35-28)31-22-7-5-21(6-8-22)27(40)36-14-16-42-17-15-36/h5-8,19-20,23H,3-4,9-18H2,1-2H3,(H2,30,39)(H,32,41)(H,31,33,35)/t23-/m0/s1
• InChIKey: GNUGYSKRAVVTRC-QHCPKHFHSA-N
• XLogP: 2.23
• TPSA: 158.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 138504232) is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CC(C)C1CCN(C(=O)N[C@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)CC1.

What is the InChIKey of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is GNUGYSKRAVVTRC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N9O4/c1-19(2)20-9-12-37(13-10-20)29(41)32-23-4-3-11-38(18-23)28-33-26(24(25(30)39)34-35-28)31-22-7-5-21(6-8-22)27(40)36-14-16-42-17-15-36/h5-8,19-20,23H,3-4,9-18H2,1-2H3,(H2,30,39)(H,32,41)(H,31,33,35)/t23-/m0/s1.

What are the key properties of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3S)-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 138504232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).