4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol

C30H26FN7O — CID 144768816

IUPAC4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol
SMILESC/C=C1/c2ccccc2N=C(C(C)n2nc(-c3ccc(O)c(C)c3)c3c(N)ncnc32)N1c1cccc(F)c1
InChIInChI=1S/C30H26FN7O/c1-4-24-22-10-5-6-11-23(22)35-29(37(24)21-9-7-8-20(31)15-21)18(3)38-30-26(28(32)33-16-34-30)27(36-38)19-12-13-25(39)17(2)14-19/h4-16,18,39H,1-3H3,(H2,32,33,34)/b24-4-
InChIKeyUAFRXZDBIZRBFU-QDPJQKAKSA-N
MW519.58 g/mol
LogP6.40
Rot. Bonds4

About 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol

4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol (PubChem CID 144768816) has the molecular formula C30H26FN7O and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol
PubChem CID144768816
Molecular FormulaC30H26FN7O
Molecular Weight519.58 g/mol
Exact Mass519.22
IUPAC Name4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol
SMILESC/C=C1/c2ccccc2N=C(C(C)n2nc(-c3ccc(O)c(C)c3)c3c(N)ncnc32)N1c1cccc(F)c1
InChIInChI=1S/C30H26FN7O/c1-4-24-22-10-5-6-11-23(22)35-29(37(24)21-9-7-8-20(31)15-21)18(3)38-30-26(28(32)33-16-34-30)27(36-38)19-12-13-25(39)17(2)14-19/h4-16,18,39H,1-3H3,(H2,32,33,34)/b24-4-
InChIKeyUAFRXZDBIZRBFU-QDPJQKAKSA-N
XLogP6.40
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
CID 136933491
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905287
3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 53345583
3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 24905143
4-[4-amino-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 137017647
3-(4-amino-3-fluorophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386252
2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665778
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenol
CID 24905288
(8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one
CID 130216883
2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466430
2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235090
2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665852

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol?
The IUPAC name of 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol (CID 144768816) is 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol?
The canonical SMILES for 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol is C/C=C1/c2ccccc2N=C(C(C)n2nc(-c3ccc(O)c(C)c3)c3c(N)ncnc32)N1c1cccc(F)c1.
What is the InChIKey of 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol?
The InChIKey is UAFRXZDBIZRBFU-QDPJQKAKSA-N. The full InChI is InChI=1S/C30H26FN7O/c1-4-24-22-10-5-6-11-23(22)35-29(37(24)21-9-7-8-20(31)15-21)18(3)38-30-26(28(32)33-16-34-30)27(36-38)19-12-13-25(39)17(2)14-19/h4-16,18,39H,1-3H3,(H2,32,33,34)/b24-4-.
What are the key properties of 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol?
4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol has a molecular weight of 519.58 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-[(4Z)-4-ethylidene-3-(3-fluorophenyl)quinazolin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol is sourced from PubChem (CID 144768816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).