2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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

C27H22F2N8O3S — CID 146420782

IUPAC2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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
SMILESCOCCOc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C27H22F2N8O3S/c1-14(22-20(15-4-3-5-16(28)10-15)26(38)36-12-17(29)6-7-19(36)34-22)37-25-21(24(30)32-13-33-25)23(35-37)18-11-31-27(41-18)40-9-8-39-2/h3-7,10-14H,8-9H2,1-2H3,(H2,30,32,33)/t14-/m0/s1
InChIKeyVUDXTBOMVVRIMT-AWEZNQCLSA-N
MW576.59 g/mol
LogP4.12
Rot. Bonds8

About 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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-methoxyethoxy)-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 146420782) has the molecular formula C27H22F2N8O3S and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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-methoxyethoxy)-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 CID146420782
Molecular FormulaC27H22F2N8O3S
Molecular Weight576.59 g/mol
Exact Mass576.15
IUPAC Name2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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
SMILESCOCCOc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C27H22F2N8O3S/c1-14(22-20(15-4-3-5-16(28)10-15)26(38)36-12-17(29)6-7-19(36)34-22)37-25-21(24(30)32-13-33-25)23(35-37)18-11-31-27(41-18)40-9-8-39-2/h3-7,10-14H,8-9H2,1-2H3,(H2,30,32,33)/t14-/m0/s1
InChIKeyVUDXTBOMVVRIMT-AWEZNQCLSA-N
XLogP4.12
TPSA135.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-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 146420782) is 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-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 COCCOc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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 VUDXTBOMVVRIMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H22F2N8O3S/c1-14(22-20(15-4-3-5-16(28)10-15)26(38)36-12-17(29)6-7-19(36)34-22)37-25-21(24(30)32-13-33-25)23(35-37)18-11-31-27(41-18)40-9-8-39-2/h3-7,10-14H,8-9H2,1-2H3,(H2,30,32,33)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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-methoxyethoxy)-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 576.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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 146420782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).