2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one

C26H24FN7O2 — CID 146635422

IUPAC2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O2/c1-3-19(24-31-18-6-4-5-17(27)20(18)26(35)33(24)15-9-10-15)34-25-21(23(28)29-13-30-25)22(32-34)14-7-11-16(36-2)12-8-14/h4-8,11-13,15,19H,3,9-10H2,1-2H3,(H2,28,29,30)
InChIKeyRHWIPOFRAWAGQW-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.27
Rot. Bonds6

About 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one

2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 146635422) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
PubChem CID146635422
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O2/c1-3-19(24-31-18-6-4-5-17(27)20(18)26(35)33(24)15-9-10-15)34-25-21(23(28)29-13-30-25)22(32-34)14-7-11-16(36-2)12-8-14/h4-8,11-13,15,19H,3,9-10H2,1-2H3,(H2,28,29,30)
InChIKeyRHWIPOFRAWAGQW-UHFFFAOYSA-N
XLogP4.27
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 146635422) is 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The InChIKey is RHWIPOFRAWAGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-3-19(24-31-18-6-4-5-17(27)20(18)26(35)33(24)15-9-10-15)34-25-21(23(28)29-13-30-25)22(32-34)14-7-11-16(36-2)12-8-14/h4-8,11-13,15,19H,3,9-10H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 485.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).