2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

C27H25F2N9O — CID 164731132

About 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164731132) has the molecular formula C27H25F2N9O and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 164731132
• Molecular Formula: C27H25F2N9O
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: [H]/N=C(\c1cnn(C(C)C)c1)c1c(N)ncnc1N[C@H](C)c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1
• InChI: InChI=1S/C27H25F2N9O/c1-14(2)38-11-17(10-34-38)23(30)22-25(31)32-13-33-26(22)35-15(3)24-21(16-5-4-6-18(28)9-16)27(39)37-12-19(29)7-8-20(37)36-24/h4-15,30H,1-3H3,(H3,31,32,33,35)/b30-23+/t15-/m1/s1
• InChIKey: AHNHPJINMSANIV-IIJLDOJVSA-N
• XLogP: 4.38
• TPSA: 139.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (CID 164731132) is 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is [H]/N=C(\c1cnn(C(C)C)c1)c1c(N)ncnc1N[C@H](C)c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1.

What is the InChIKey of 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is AHNHPJINMSANIV-IIJLDOJVSA-N. The full InChI is InChI=1S/C27H25F2N9O/c1-14(2)38-11-17(10-34-38)23(30)22-25(31)32-13-33-26(22)35-15(3)24-21(16-5-4-6-18(28)9-16)27(39)37-12-19(29)7-8-20(37)36-24/h4-15,30H,1-3H3,(H3,31,32,33,35)/b30-23+/t15-/m1/s1.

What are the key properties of 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 529.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164731132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).