2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one

C26H23N9O — CID 139327872

About 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one (PubChem CID 139327872) has the molecular formula C26H23N9O and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one
• PubChem CID: 139327872
• Molecular Formula: C26H23N9O
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one
• SMILES: CC#Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3-c3ncn(C)n3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C26H23N9O/c1-4-9-17-10-8-13-19-20(17)26(36)35(18-11-6-5-7-12-18)25(32-19)16(2)31-23-21(22(27)28-14-29-23)24-30-15-34(3)33-24/h5-8,10-16H,1-3H3,(H3,27,28,29,31)/t16-/m0/s1
• InChIKey: LKHDCWGDSQFHFQ-INIZCTEOSA-N
• XLogP: 3.10
• TPSA: 129.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one (CID 139327872) is 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one is CC#Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3-c3ncn(C)n3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one?

The InChIKey is LKHDCWGDSQFHFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N9O/c1-4-9-17-10-8-13-19-20(17)26(36)35(18-11-6-5-7-12-18)25(32-19)16(2)31-23-21(22(27)28-14-29-23)24-30-15-34(3)33-24/h5-8,10-16H,1-3H3,(H3,27,28,29,31)/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one has a molecular weight of 477.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one is sourced from PubChem (CID 139327872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).