6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H29N5O2 — CID 137276544

IUPAC6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc([C@@H](C(C)C)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1
InChIInChI=1S/C21H29N5O2/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(5)6/h7-10,12-13,18,27H,11H2,1-6H3,(H,22,23,28)/t18-/m1/s1
InChIKeyQOKQYXNRYKHWCB-GOSISDBHSA-N
MW383.50 g/mol
LogP3.05
Rot. Bonds6

About 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276544) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276544
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc([C@@H](C(C)C)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1
InChIInChI=1S/C21H29N5O2/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(5)6/h7-10,12-13,18,27H,11H2,1-6H3,(H,22,23,28)/t18-/m1/s1
InChIKeyQOKQYXNRYKHWCB-GOSISDBHSA-N
XLogP3.05
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
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-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
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-[cyclopropyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067207
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276544) is 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1ccc([C@@H](C(C)C)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1.
What is the InChIKey of 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QOKQYXNRYKHWCB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(5)6/h7-10,12-13,18,27H,11H2,1-6H3,(H,22,23,28)/t18-/m1/s1.
What are the key properties of 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).