5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one

C27H18ClF2N7OS — CID 88852379

About 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one

5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 88852379) has the molecular formula C27H18ClF2N7OS and a molecular weight of 562.01 g/mol. Its IUPAC name is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 88852379
• Molecular Formula: C27H18ClF2N7OS
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.10
• IUPAC Name: 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ncnc2ccc(-c3ccc(CNc4nc(Cl)cc5ncn(Cc6ccc(F)c(F)c6)c(=O)c45)s3)cc12
• InChI: InChI=1S/C27H18ClF2N7OS/c28-23-9-21-24(27(38)37(13-35-21)11-14-1-4-18(29)19(30)7-14)26(36-23)32-10-16-3-6-22(39-16)15-2-5-20-17(8-15)25(31)34-12-33-20/h1-9,12-13H,10-11H2,(H,32,36)(H2,31,33,34)
• InChIKey: HODWOFBNRQYONN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one (CID 88852379) is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one is Nc1ncnc2ccc(-c3ccc(CNc4nc(Cl)cc5ncn(Cc6ccc(F)c(F)c6)c(=O)c45)s3)cc12.

What is the InChIKey of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is HODWOFBNRQYONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N7OS/c28-23-9-21-24(27(38)37(13-35-21)11-14-1-4-18(29)19(30)7-14)26(36-23)32-10-16-3-6-22(39-16)15-2-5-20-17(8-15)25(31)34-12-33-20/h1-9,12-13H,10-11H2,(H,32,36)(H2,31,33,34).

What are the key properties of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one?

5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 562.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-chloro-3-[(3,4-difluorophenyl)methyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 88852379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).