2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one

C52H47FN14O5 — CID 163685564

About 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one

2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one (PubChem CID 163685564) has the molecular formula C52H47FN14O5 and a molecular weight of 967.04 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one
• PubChem CID: 163685564
• Molecular Formula: C52H47FN14O5
• Molecular Weight: 967.04 g/mol
• Exact Mass: 966.38
• IUPAC Name: 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one
• SMILES: CC(c1nc2cccc(F)c2c(=O)n1C1CCCC1)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21.COc1ccc(-c2nn(C(C)c3nc4ccccc4c(=O)n3C3CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C27H24FN7O3.C25H23N7O2/c1-14(25-32-18-8-4-7-17(28)21(18)27(36)34(25)16-5-2-3-6-16)35-26-22(24(29)30-12-31-26)23(33-35)15-9-10-19-20(11-15)38-13-37-19;1-14(23-29-19-6-4-3-5-18(19)25(33)31(23)16-9-10-16)32-24-20(22(26)27-13-28-24)21(30-32)15-7-11-17(34-2)12-8-15/h4,7-12,14,16H,2-3,5-6,13H2,1H3,(H2,29,30,31);3-8,11-14,16H,9-10H2,1-2H3,(H2,26,27,28)
• InChIKey: JOOGGUIJYMREFV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 236.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.04
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one?

The IUPAC name of 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one (CID 163685564) is 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one.

What is the SMILES notation for 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one is CC(c1nc2cccc(F)c2c(=O)n1C1CCCC1)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21.COc1ccc(-c2nn(C(C)c3nc4ccccc4c(=O)n3C3CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one?

The InChIKey is JOOGGUIJYMREFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3.C25H23N7O2/c1-14(25-32-18-8-4-7-17(28)21(18)27(36)34(25)16-5-2-3-6-16)35-26-22(24(29)30-12-31-26)23(33-35)15-9-10-19-20(11-15)38-13-37-19;1-14(23-29-19-6-4-3-5-18(19)25(33)31(23)16-9-10-16)32-24-20(22(26)27-13-28-24)21(30-32)15-7-11-17(34-2)12-8-15/h4,7-12,14,16H,2-3,5-6,13H2,1H3,(H2,29,30,31);3-8,11-14,16H,9-10H2,1-2H3,(H2,26,27,28).

What are the key properties of 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one?

2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one has a molecular weight of 967.04 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one is sourced from PubChem (CID 163685564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).