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

C32H26F2N6O3 — CID 71465624

IUPAC2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1ccccc1)n1nc(-c2ccc(N3CCOCC3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H26F2N6O3/c1-18(30-25(19-6-3-2-4-7-19)29(41)26-21(33)8-5-9-24(26)43-30)40-32-27(31(35)36-17-37-32)28(38-40)20-10-11-23(22(34)16-20)39-12-14-42-15-13-39/h2-11,16-18H,12-15H2,1H3,(H2,35,36,37)
InChIKeyHRMDKGCTJHDQOI-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.57
Rot. Bonds5

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

2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one (PubChem CID 71465624) has the molecular formula C32H26F2N6O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one
PubChem CID71465624
Molecular FormulaC32H26F2N6O3
Molecular Weight580.60 g/mol
Exact Mass580.20
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1ccccc1)n1nc(-c2ccc(N3CCOCC3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H26F2N6O3/c1-18(30-25(19-6-3-2-4-7-19)29(41)26-21(33)8-5-9-24(26)43-30)40-32-27(31(35)36-17-37-32)28(38-40)20-10-11-23(22(34)16-20)39-12-14-42-15-13-39/h2-11,16-18H,12-15H2,1H3,(H2,35,36,37)
InChIKeyHRMDKGCTJHDQOI-UHFFFAOYSA-N
XLogP5.57
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.57
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-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one (CID 71465624) is 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1ccccc1)n1nc(-c2ccc(N3CCOCC3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one?
The InChIKey is HRMDKGCTJHDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3/c1-18(30-25(19-6-3-2-4-7-19)29(41)26-21(33)8-5-9-24(26)43-30)40-32-27(31(35)36-17-37-32)28(38-40)20-10-11-23(22(34)16-20)39-12-14-42-15-13-39/h2-11,16-18H,12-15H2,1H3,(H2,35,36,37).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one?
2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one has a molecular weight of 580.60 g/mol, XLogP of 5.57, 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-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one is sourced from PubChem (CID 71465624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).