1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H22F3N5O2 — CID 137067207

IUPAC1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(CO)nn2C(c2ccc(CC(F)(F)F)cc2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C20H22F3N5O2/c1-27(2)19-24-17-15(18(30)25-19)14(10-29)26-28(17)16(13-7-8-13)12-5-3-11(4-6-12)9-20(21,22)23/h3-6,13,16,29H,7-10H2,1-2H3,(H,24,25,30)
InChIKeyUNVOKENYIJXBKW-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.78
Rot. Bonds6

About 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067207) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067207
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(CO)nn2C(c2ccc(CC(F)(F)F)cc2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C20H22F3N5O2/c1-27(2)19-24-17-15(18(30)25-19)14(10-29)26-28(17)16(13-7-8-13)12-5-3-11(4-6-12)9-20(21,22)23/h3-6,13,16,29H,7-10H2,1-2H3,(H,24,25,30)
InChIKeyUNVOKENYIJXBKW-UHFFFAOYSA-N
XLogP2.78
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-[(R)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162203605
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[cyclopropyl-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145195205
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145195085
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276544
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106528
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342
1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145200362

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067207) is 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(C)c1nc2c(c(CO)nn2C(c2ccc(CC(F)(F)F)cc2)C2CC2)c(=O)[nH]1.
What is the InChIKey of 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UNVOKENYIJXBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-27(2)19-24-17-15(18(30)25-19)14(10-29)26-28(17)16(13-7-8-13)12-5-3-11(4-6-12)9-20(21,22)23/h3-6,13,16,29H,7-10H2,1-2H3,(H,24,25,30).
What are the key properties of 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 421.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).