2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

C30H25F2N7O2 — CID 164840752

IUPAC2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
SMILESCC(C)Oc1cc(F)c(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1
InChIInChI=1S/C30H25F2N7O2/c1-16(2)41-19-13-21(31)24(22(32)14-19)26-25-27(33)34-15-35-29(25)39(37-26)17(3)28-36-23-12-8-7-11-20(23)30(40)38(28)18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,33,34,35)
InChIKeyJUEJWJPNVZGXJA-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.45
Rot. Bonds6

About 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (PubChem CID 164840752) has the molecular formula C30H25F2N7O2 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
PubChem CID164840752
Molecular FormulaC30H25F2N7O2
Molecular Weight553.57 g/mol
Exact Mass553.20
IUPAC Name2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
SMILESCC(C)Oc1cc(F)c(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1
InChIInChI=1S/C30H25F2N7O2/c1-16(2)41-19-13-21(31)24(22(32)14-19)26-25-27(33)34-15-35-29(25)39(37-26)17(3)28-36-23-12-8-7-11-20(23)30(40)38(28)18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,33,34,35)
InChIKeyJUEJWJPNVZGXJA-UHFFFAOYSA-N
XLogP5.45
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (CID 164840752) is 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is CC(C)Oc1cc(F)c(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1.
What is the InChIKey of 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The InChIKey is JUEJWJPNVZGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N7O2/c1-16(2)41-19-13-21(31)24(22(32)14-19)26-25-27(33)34-15-35-29(25)39(37-26)17(3)28-36-23-12-8-7-11-20(23)30(40)38(28)18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,33,34,35).
What are the key properties of 2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 553.57 g/mol, XLogP of 5.45, 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-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 164840752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).