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

C23H22FN9O — CID 162645079

IUPAC2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22FN9O/c1-3-16(21-29-15-6-4-5-14(24)17(15)23(34)32(21)13-7-8-13)33-22-18(20(25)26-11-27-22)19(30-33)12-9-28-31(2)10-12/h4-6,9-11,13,16H,3,7-8H2,1-2H3,(H2,25,26,27)
InChIKeyULSNTANVPJQNED-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.99
Rot. Bonds5

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

2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 162645079) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
PubChem CID162645079
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22FN9O/c1-3-16(21-29-15-6-4-5-14(24)17(15)23(34)32(21)13-7-8-13)33-22-18(20(25)26-11-27-22)19(30-33)12-9-28-31(2)10-12/h4-6,9-11,13,16H,3,7-8H2,1-2H3,(H2,25,26,27)
InChIKeyULSNTANVPJQNED-UHFFFAOYSA-N
XLogP2.99
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 162645079) is 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2cnn(C)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The InChIKey is ULSNTANVPJQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O/c1-3-16(21-29-15-6-4-5-14(24)17(15)23(34)32(21)13-7-8-13)33-22-18(20(25)26-11-27-22)19(30-33)12-9-28-31(2)10-12/h4-6,9-11,13,16H,3,7-8H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 459.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 162645079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).