2-[1-[4-amino-3-[2-(methylamino)-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

C25H19F2N9OS — CID 146421527

IUPAC2-[1-[4-amino-3-[2-(methylamino)-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
SMILESCNc1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C25H19F2N9OS/c1-12(36-23-19(22(28)31-11-32-23)21(34-36)16-9-30-25(29-2)38-16)20-18(13-4-3-5-14(26)8-13)24(37)35-10-15(27)6-7-17(35)33-20/h3-12H,1-2H3,(H,29,30)(H2,28,31,32)
InChIKeyUPRJFSXDKOKSPI-UHFFFAOYSA-N
MW531.55 g/mol
LogP4.14
Rot. Bonds5

About 2-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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 146421527) has the molecular formula C25H19F2N9OS and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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 CID146421527
Molecular FormulaC25H19F2N9OS
Molecular Weight531.55 g/mol
Exact Mass531.14
IUPAC Name2-[1-[4-amino-3-[2-(methylamino)-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
SMILESCNc1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C25H19F2N9OS/c1-12(36-23-19(22(28)31-11-32-23)21(34-36)16-9-30-25(29-2)38-16)20-18(13-4-3-5-14(26)8-13)24(37)35-10-15(27)6-7-17(35)33-20/h3-12H,1-2H3,(H,29,30)(H2,28,31,32)
InChIKeyUPRJFSXDKOKSPI-UHFFFAOYSA-N
XLogP4.14
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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 146421527) is 2-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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 CNc1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 2-[1-[4-amino-3-[2-(methylamino)-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 UPRJFSXDKOKSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N9OS/c1-12(36-23-19(22(28)31-11-32-23)21(34-36)16-9-30-25(29-2)38-16)20-18(13-4-3-5-14(26)8-13)24(37)35-10-15(27)6-7-17(35)33-20/h3-12H,1-2H3,(H,29,30)(H2,28,31,32).
What are the key properties of 2-[1-[4-amino-3-[2-(methylamino)-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-[1-[4-amino-3-[2-(methylamino)-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 531.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-[2-(methylamino)-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 146421527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).