6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C25H27F2N5O2 — CID 137276504

IUPAC6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(C)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C25H27F2N5O2/c1-15(2)21(17-9-11-18(12-10-17)25(3,26)27)32-22-20(23(33)30-24(28)29-22)19(31-32)14-34-13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3,(H3,28,29,30,33)
InChIKeyKYKVJOWLEFNWLV-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.78
Rot. Bonds8

About 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276504) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276504
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(C)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C25H27F2N5O2/c1-15(2)21(17-9-11-18(12-10-17)25(3,26)27)32-22-20(23(33)30-24(28)29-22)19(31-32)14-34-13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3,(H3,28,29,30,33)
InChIKeyKYKVJOWLEFNWLV-UHFFFAOYSA-N
XLogP4.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine
CID 134538853
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276504) is 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)C(c1ccc(C(C)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KYKVJOWLEFNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-15(2)21(17-9-11-18(12-10-17)25(3,26)27)32-22-20(23(33)30-24(28)29-22)19(31-32)14-34-13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3,(H3,28,29,30,33).
What are the key properties of 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 467.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(phenylmethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).