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

C27H26FN7O2 — CID 146660831

IUPAC2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(C)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-4-19(25-32-18-7-5-6-17(28)21(18)27(36)34(25)16-9-10-16)35-26-22(24(29)30-13-31-26)23(33-35)15-8-11-20(37-3)14(2)12-15/h5-8,11-13,16,19H,4,9-10H2,1-3H3,(H2,29,30,31)
InChIKeyYJYLZYBJVLMMBM-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.58
Rot. Bonds6

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

2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 146660831) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
PubChem CID146660831
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(C)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-4-19(25-32-18-7-5-6-17(28)21(18)27(36)34(25)16-9-10-16)35-26-22(24(29)30-13-31-26)23(33-35)15-8-11-20(37-3)14(2)12-15/h5-8,11-13,16,19H,4,9-10H2,1-3H3,(H2,29,30,31)
InChIKeyYJYLZYBJVLMMBM-UHFFFAOYSA-N
XLogP4.58
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.58
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-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 146660831) is 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)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(C)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The InChIKey is YJYLZYBJVLMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-4-19(25-32-18-7-5-6-17(28)21(18)27(36)34(25)16-9-10-16)35-26-22(24(29)30-13-31-26)23(33-35)15-8-11-20(37-3)14(2)12-15/h5-8,11-13,16,19H,4,9-10H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 499.55 g/mol, XLogP of 4.58, 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-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146660831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).