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

C23H20FN7OS — CID 162674817

IUPAC2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccsc2)c2c(N)ncnc21
InChIInChI=1S/C23H20FN7OS/c1-2-16(21-28-15-5-3-4-14(24)17(15)23(32)30(21)13-6-7-13)31-22-18(20(25)26-11-27-22)19(29-31)12-8-9-33-10-12/h3-5,8-11,13,16H,2,6-7H2,1H3,(H2,25,26,27)
InChIKeyZOCCISRVTWHPIH-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.32
Rot. Bonds5

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

2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 162674817) has the molecular formula C23H20FN7OS and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
PubChem CID162674817
Molecular FormulaC23H20FN7OS
Molecular Weight461.53 g/mol
Exact Mass461.14
IUPAC Name2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
SMILESCCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccsc2)c2c(N)ncnc21
InChIInChI=1S/C23H20FN7OS/c1-2-16(21-28-15-5-3-4-14(24)17(15)23(32)30(21)13-6-7-13)31-22-18(20(25)26-11-27-22)19(29-31)12-8-9-33-10-12/h3-5,8-11,13,16H,2,6-7H2,1H3,(H2,25,26,27)
InChIKeyZOCCISRVTWHPIH-UHFFFAOYSA-N
XLogP4.32
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.32
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-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 162674817) is 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccsc2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
The InChIKey is ZOCCISRVTWHPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7OS/c1-2-16(21-28-15-5-3-4-14(24)17(15)23(32)30(21)13-6-7-13)31-22-18(20(25)26-11-27-22)19(29-31)12-8-9-33-10-12/h3-5,8-11,13,16H,2,6-7H2,1H3,(H2,25,26,27).
What are the key properties of 2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?
2-[1-(4-amino-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 461.53 g/mol, XLogP of 4.32, 5 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-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 162674817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).