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

C26H23F2N7O2 — CID 146635376

IUPAC2-[1-[4-amino-3-(3-fluoro-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)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H23F2N7O2/c1-3-18(24-32-17-6-4-5-15(27)20(17)26(36)34(24)14-8-9-14)35-25-21(23(29)30-12-31-25)22(33-35)13-7-10-19(37-2)16(28)11-13/h4-7,10-12,14,18H,3,8-9H2,1-2H3,(H2,29,30,31)
InChIKeyHTUBTEAYSCSTIY-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.41
Rot. Bonds6

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 146635376) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
PubChem CID146635376
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name2-[1-[4-amino-3-(3-fluoro-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)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H23F2N7O2/c1-3-18(24-32-17-6-4-5-15(27)20(17)26(36)34(24)14-8-9-14)35-25-21(23(29)30-12-31-25)22(33-35)13-7-10-19(37-2)16(28)11-13/h4-7,10-12,14,18H,3,8-9H2,1-2H3,(H2,29,30,31)
InChIKeyHTUBTEAYSCSTIY-UHFFFAOYSA-N
XLogP4.41
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.41
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-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 146635376) is 2-[1-[4-amino-3-(3-fluoro-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-(3-fluoro-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-(3-fluoro-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)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The InChIKey is HTUBTEAYSCSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-3-18(24-32-17-6-4-5-15(27)20(17)26(36)34(24)14-8-9-14)35-25-21(23(29)30-12-31-25)22(33-35)13-7-10-19(37-2)16(28)11-13/h4-7,10-12,14,18H,3,8-9H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 503.51 g/mol, XLogP of 4.41, 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-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).