3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one

C33H32FN7O4S — CID 118131072

IUPAC3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(CCO)CC2)s1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H32FN7O4S/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)20-14-21(34)16-22(43)15-20)30-27(24-4-2-3-5-25(24)33(44)45-30)26-7-6-23(46-26)17-40-10-8-39(9-11-40)12-13-42/h2-7,14-16,18-19,42-43H,8-13,17H2,1H3,(H2,35,36,37)
InChIKeyLDDSCEJTSLABAM-UHFFFAOYSA-N
MW641.73 g/mol
LogP4.47
Rot. Bonds8

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one (PubChem CID 118131072) has the molecular formula C33H32FN7O4S and a molecular weight of 641.73 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one
PubChem CID118131072
Molecular FormulaC33H32FN7O4S
Molecular Weight641.73 g/mol
Exact Mass641.22
IUPAC Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(CCO)CC2)s1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H32FN7O4S/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)20-14-21(34)16-22(43)15-20)30-27(24-4-2-3-5-25(24)33(44)45-30)26-7-6-23(46-26)17-40-10-8-39(9-11-40)12-13-42/h2-7,14-16,18-19,42-43H,8-13,17H2,1H3,(H2,35,36,37)
InChIKeyLDDSCEJTSLABAM-UHFFFAOYSA-N
XLogP4.47
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one (CID 118131072) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(CCO)CC2)s1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one?
The InChIKey is LDDSCEJTSLABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4S/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)20-14-21(34)16-22(43)15-20)30-27(24-4-2-3-5-25(24)33(44)45-30)26-7-6-23(46-26)17-40-10-8-39(9-11-40)12-13-42/h2-7,14-16,18-19,42-43H,8-13,17H2,1H3,(H2,35,36,37).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one?
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one has a molecular weight of 641.73 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one is sourced from PubChem (CID 118131072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).