4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine

C33H32N8O — CID 165102541

About 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine

4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 165102541) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
• PubChem CID: 165102541
• Molecular Formula: C33H32N8O
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.27
• IUPAC Name: 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
• SMILES: C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5)n4)nn3)nc(N[C@@H](COC)c3ccccc3)n2)c1
• InChI: InChI=1S/C33H32N8O/c1-3-24-11-9-14-26(19-24)28-20-29(36-33(35-28)37-31(23-42-2)25-12-5-4-6-13-25)30-22-41(39-38-30)21-27-15-10-16-32(34-27)40-17-7-8-18-40/h1,4-6,9-16,19-20,22,31H,7-8,17-18,21,23H2,2H3,(H,35,36,37)/t31-/m0/s1
• InChIKey: YQUHQNLDYSKBKQ-HKBQPEDESA-N
• XLogP: 5.23
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (CID 165102541) is 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5)n4)nn3)nc(N[C@@H](COC)c3ccccc3)n2)c1.

What is the InChIKey of 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?

The InChIKey is YQUHQNLDYSKBKQ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32N8O/c1-3-24-11-9-14-26(19-24)28-20-29(36-33(35-28)37-31(23-42-2)25-12-5-4-6-13-25)30-22-41(39-38-30)21-27-15-10-16-32(34-27)40-17-7-8-18-40/h1,4-6,9-16,19-20,22,31H,7-8,17-18,21,23H2,2H3,(H,35,36,37)/t31-/m0/s1.

What are the key properties of 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?

4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 556.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165102541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).