3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide

C27H27N9O2 — CID 159775376

About 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide

3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide (PubChem CID 159775376) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide.

Molecular Properties

• Compound Name: 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
• PubChem CID: 159775376
• Molecular Formula: C27H27N9O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
• SMILES: C[C@@H](c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)N1CCCCC1.O=C=O
• InChI: InChI=1S/C26H27N9.CO2/c1-18(34-11-3-2-4-12-34)22-10-6-9-21(29-22)16-35-17-25(32-33-35)24-14-23(30-26(28)31-24)20-8-5-7-19(13-20)15-27;2-1-3/h5-10,13-14,17-18H,2-4,11-12,16H2,1H3,(H2,28,30,31);/t18-;/m0./s1
• InChIKey: NGQYMVLLHAHZRG-FERBBOLQSA-N
• XLogP: 3.26
• TPSA: 156.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide?

The IUPAC name of 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide (CID 159775376) is 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide.

What is the SMILES notation for 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide?

The canonical SMILES for 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide is C[C@@H](c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)N1CCCCC1.O=C=O.

What is the InChIKey of 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide?

The InChIKey is NGQYMVLLHAHZRG-FERBBOLQSA-N. The full InChI is InChI=1S/C26H27N9.CO2/c1-18(34-11-3-2-4-12-34)22-10-6-9-21(29-22)16-35-17-25(32-33-35)24-14-23(30-26(28)31-24)20-8-5-7-19(13-20)15-27;2-1-3/h5-10,13-14,17-18H,2-4,11-12,16H2,1H3,(H2,28,30,31);/t18-;/m0./s1.

What are the key properties of 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide?

3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide has a molecular weight of 509.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide is sourced from PubChem (CID 159775376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).