4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C27H25FN8O2 — CID 146635412

About 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 146635412) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 146635412
• Molecular Formula: C27H25FN8O2
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(C(=O)NC)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C27H25FN8O2/c1-3-19(24-33-18-6-4-5-17(28)20(18)27(38)35(24)16-11-12-16)36-25-21(23(29)31-13-32-25)22(34-36)14-7-9-15(10-8-14)26(37)30-2/h4-10,13,16,19H,3,11-12H2,1-2H3,(H,30,37)(H2,29,31,32)
• InChIKey: CAVPPJUXWZTBNI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 146635412) is 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(C(=O)NC)cc2)c2c(N)ncnc21.

What is the InChIKey of 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is CAVPPJUXWZTBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-3-19(24-33-18-6-4-5-17(28)20(18)27(38)35(24)16-11-12-16)36-25-21(23(29)31-13-32-25)22(34-36)14-7-9-15(10-8-14)26(37)30-2/h4-10,13,16,19H,3,11-12H2,1-2H3,(H,30,37)(H2,29,31,32).

What are the key properties of 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 512.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 146635412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).