4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide

C25H31N9O3 — CID 121409389

About 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide

4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409389) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide
• PubChem CID: 121409389
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide
• SMILES: CC1(NC(=O)c2nc(OCC3(C#N)CC3)nc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CCC1
• InChI: InChI=1S/C25H31N9O3/c1-24(7-2-8-24)33-21(36)20-30-22(32-23(31-20)37-14-25(13-26)9-10-25)34-11-5-15(6-12-34)17-4-3-16(27)18(29-17)19(28)35/h3-4,15H,2,5-12,14,27H2,1H3,(H2,28,35)(H,33,36)
• InChIKey: ZWJSENACBKLQFJ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 186.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide (CID 121409389) is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide is CC1(NC(=O)c2nc(OCC3(C#N)CC3)nc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)n2)CCC1.

What is the InChIKey of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide?

The InChIKey is ZWJSENACBKLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-24(7-2-8-24)33-21(36)20-30-22(32-23(31-20)37-14-25(13-26)9-10-25)34-11-5-15(6-12-34)17-4-3-16(27)18(29-17)19(28)35/h3-4,15H,2,5-12,14,27H2,1H3,(H2,28,35)(H,33,36).

What are the key properties of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide?

4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(1-methylcyclobutyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).