4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid

C20H22N8O4 — CID 121409478

About 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid

4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid (PubChem CID 121409478) has the molecular formula C20H22N8O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid
• PubChem CID: 121409478
• Molecular Formula: C20H22N8O4
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.18
• IUPAC Name: 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid
• SMILES: N#C[C@@H]1C[C@@H]1COc1nc(C(=O)O)nc(N2CCC(c3ccc(N)c(C(N)=O)n3)CC2)n1
• InChI: InChI=1S/C20H22N8O4/c21-8-11-7-12(11)9-32-20-26-17(18(30)31)25-19(27-20)28-5-3-10(4-6-28)14-2-1-13(22)15(24-14)16(23)29/h1-2,10-12H,3-7,9,22H2,(H2,23,29)(H,30,31)/t11-,12+/m0/s1
• InChIKey: ABGQYBUJJHFCMQ-NWDGAFQWSA-N
• XLogP: 0.57
• TPSA: 194.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	0.57
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-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid?

The IUPAC name of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid (CID 121409478) is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid.

What is the SMILES notation for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid?

The canonical SMILES for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)O)nc(N2CCC(c3ccc(N)c(C(N)=O)n3)CC2)n1.

What is the InChIKey of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid?

The InChIKey is ABGQYBUJJHFCMQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H22N8O4/c21-8-11-7-12(11)9-32-20-26-17(18(30)31)25-19(27-20)28-5-3-10(4-6-28)14-2-1-13(22)15(24-14)16(23)29/h1-2,10-12H,3-7,9,22H2,(H2,23,29)(H,30,31)/t11-,12+/m0/s1.

What are the key properties of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid?

4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid has a molecular weight of 438.45 g/mol, XLogP of 0.57, 7 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-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 121409478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).