2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C32H25ClF2N6O3 — CID 89154390

IUPAC2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESC[C@@H](c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(N3CCOCC3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C32H25ClF2N6O3/c1-17(30-25(18-4-2-5-20(34)14-18)29(42)26-22(35)6-3-7-24(26)44-30)41-32-27(31(36)37-16-38-32)28(39-41)19-8-9-23(21(33)15-19)40-10-12-43-13-11-40/h2-9,14-17H,10-13H2,1H3,(H2,36,37,38)/t17-/m0/s1
InChIKeyBYRJHWMYGYBMEX-KRWDZBQOSA-N
MW615.04 g/mol
LogP6.23
Rot. Bonds5

About 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 89154390) has the molecular formula C32H25ClF2N6O3 and a molecular weight of 615.04 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID89154390
Molecular FormulaC32H25ClF2N6O3
Molecular Weight615.04 g/mol
Exact Mass614.16
IUPAC Name2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESC[C@@H](c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(N3CCOCC3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C32H25ClF2N6O3/c1-17(30-25(18-4-2-5-20(34)14-18)29(42)26-22(35)6-3-7-24(26)44-30)41-32-27(31(36)37-16-38-32)28(39-41)19-8-9-23(21(33)15-19)40-10-12-43-13-11-40/h2-9,14-17H,10-13H2,1H3,(H2,36,37,38)/t17-/m0/s1
InChIKeyBYRJHWMYGYBMEX-KRWDZBQOSA-N
XLogP6.23
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 89154390) is 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is C[C@@H](c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(N3CCOCC3)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is BYRJHWMYGYBMEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H25ClF2N6O3/c1-17(30-25(18-4-2-5-20(34)14-18)29(42)26-22(35)6-3-7-24(26)44-30)41-32-27(31(36)37-16-38-32)28(39-41)19-8-9-23(21(33)15-19)40-10-12-43-13-11-40/h2-9,14-17H,10-13H2,1H3,(H2,36,37,38)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 615.04 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 89154390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).