3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C45H54N18O7 — CID 159269421

About 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 159269421) has the molecular formula C45H54N18O7 and a molecular weight of 959.05 g/mol. Its IUPAC name is 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 159269421
• Molecular Formula: C45H54N18O7
• Molecular Weight: 959.05 g/mol
• Exact Mass: 958.44
• IUPAC Name: 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(N2CCC[C@@H](N)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.NC(=O)c1nnc(N2CCC[C@@H](NC(=O)c3ncccn3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H28N10O4.C20H26N8O3/c26-20(36)19-21(29-17-6-4-16(5-7-17)24(38)34-11-13-39-14-12-34)31-25(33-32-19)35-10-1-3-18(15-35)30-23(37)22-27-8-2-9-28-22;21-14-2-1-7-28(12-14)20-24-18(16(17(22)29)25-26-20)23-15-5-3-13(4-6-15)19(30)27-8-10-31-11-9-27/h2,4-9,18H,1,3,10-15H2,(H2,26,36)(H,30,37)(H,29,31,33);3-6,14H,1-2,7-12,21H2,(H2,22,29)(H,23,24,26)/t18-;14-/m11/s1
• InChIKey: KXMZPIGDJNAVDC-VFLSCRPESA-N
• XLogP: 0.49
• TPSA: 334.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.05
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 159269421) is 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](N)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.NC(=O)c1nnc(N2CCC[C@@H](NC(=O)c3ncccn3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

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

The InChIKey is KXMZPIGDJNAVDC-VFLSCRPESA-N. The full InChI is InChI=1S/C25H28N10O4.C20H26N8O3/c26-20(36)19-21(29-17-6-4-16(5-7-17)24(38)34-11-13-39-14-12-34)31-25(33-32-19)35-10-1-3-18(15-35)30-23(37)22-27-8-2-9-28-22;21-14-2-1-7-28(12-14)20-24-18(16(17(22)29)25-26-20)23-15-5-3-13(4-6-15)19(30)27-8-10-31-11-9-27/h2,4-9,18H,1,3,10-15H2,(H2,26,36)(H,30,37)(H,29,31,33);3-6,14H,1-2,7-12,21H2,(H2,22,29)(H,23,24,26)/t18-;14-/m11/s1.

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

3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 959.05 g/mol, XLogP of 0.49, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyrimidine-2-carbonylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 159269421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).