2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane

C64H62F4N14O4 — CID 165107917

IUPAC2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.C.Cc1ccc2nc([C@@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.Cc1ccc2nc([C@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
InChIInChI=1S/2C31H27F2N7O2.2CH4/c2*1-16(2)42-23-10-9-20(13-22(23)33)28-26-29(34)35-15-36-30(26)40(38-28)18(4)27-25(19-6-5-7-21(32)12-19)31(41)39-14-17(3)8-11-24(39)37-27;;/h2*5-16,18H,1-4H3,(H2,34,35,36);2*1H4/t2*18-;;/m10../s1
InChIKeyZLOZZYRTABDHCV-PNEGYFAFSA-N
MW1167.29 g/mol
LogP12.74
Rot. Bonds12

About 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane

2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane (PubChem CID 165107917) has the molecular formula C64H62F4N14O4 and a molecular weight of 1167.29 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane.

Molecular Properties

Compound Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane
PubChem CID165107917
Molecular FormulaC64H62F4N14O4
Molecular Weight1167.29 g/mol
Exact Mass1166.50
IUPAC Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.C.Cc1ccc2nc([C@@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.Cc1ccc2nc([C@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
InChIInChI=1S/2C31H27F2N7O2.2CH4/c2*1-16(2)42-23-10-9-20(13-22(23)33)28-26-29(34)35-15-36-30(26)40(38-28)18(4)27-25(19-6-5-7-21(32)12-19)31(41)39-14-17(3)8-11-24(39)37-27;;/h2*5-16,18H,1-4H3,(H2,34,35,36);2*1H4/t2*18-;;/m10../s1
InChIKeyZLOZZYRTABDHCV-PNEGYFAFSA-N
XLogP12.74
TPSA226.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.29
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane?
The IUPAC name of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane (CID 165107917) is 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane.
What is the SMILES notation for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane?
The canonical SMILES for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane is C.C.Cc1ccc2nc([C@@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.Cc1ccc2nc([C@H](C)n3nc(-c4ccc(OC(C)C)c(F)c4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.
What is the InChIKey of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane?
The InChIKey is ZLOZZYRTABDHCV-PNEGYFAFSA-N. The full InChI is InChI=1S/2C31H27F2N7O2.2CH4/c2*1-16(2)42-23-10-9-20(13-22(23)33)28-26-29(34)35-15-36-30(26)40(38-28)18(4)27-25(19-6-5-7-21(32)12-19)31(41)39-14-17(3)8-11-24(39)37-27;;/h2*5-16,18H,1-4H3,(H2,34,35,36);2*1H4/t2*18-;;/m10../s1.
What are the key properties of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane?
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane has a molecular weight of 1167.29 g/mol, XLogP of 12.74, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane is sourced from PubChem (CID 165107917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).