2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

C26H18F4N8O2S — CID 146420778

IUPAC2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)F)s2)c2c(N)ncnc21
InChIInChI=1S/C26H18F4N8O2S/c1-12(21-19(13-3-2-4-14(27)7-13)25(39)37-9-15(28)5-6-18(37)35-21)38-24-20(23(31)33-11-34-24)22(36-38)16-8-32-26(41-16)40-10-17(29)30/h2-9,11-12,17H,10H2,1H3,(H2,31,33,34)/t12-/m0/s1
InChIKeyDGDINOLOJUHLPQ-LBPRGKRZSA-N
MW582.54 g/mol
LogP4.74
Rot. Bonds7

About 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 146420778) has the molecular formula C26H18F4N8O2S and a molecular weight of 582.54 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID146420778
Molecular FormulaC26H18F4N8O2S
Molecular Weight582.54 g/mol
Exact Mass582.12
IUPAC Name2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)F)s2)c2c(N)ncnc21
InChIInChI=1S/C26H18F4N8O2S/c1-12(21-19(13-3-2-4-14(27)7-13)25(39)37-9-15(28)5-6-18(37)35-21)38-24-20(23(31)33-11-34-24)22(36-38)16-8-32-26(41-16)40-10-17(29)30/h2-9,11-12,17H,10H2,1H3,(H2,31,33,34)/t12-/m0/s1
InChIKeyDGDINOLOJUHLPQ-LBPRGKRZSA-N
XLogP4.74
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (CID 146420778) is 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is C[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)F)s2)c2c(N)ncnc21.
What is the InChIKey of 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DGDINOLOJUHLPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H18F4N8O2S/c1-12(21-19(13-3-2-4-14(27)7-13)25(39)37-9-15(28)5-6-18(37)35-21)38-24-20(23(31)33-11-34-24)22(36-38)16-8-32-26(41-16)40-10-17(29)30/h2-9,11-12,17H,10H2,1H3,(H2,31,33,34)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?
2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 582.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146420778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).