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

C21H27N5O2 — CID 137067288

IUPAC1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(C2CC2)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1
InChIInChI=1S/C21H27N5O2/c1-12(2)13-5-7-14(8-6-13)18(15-9-10-15)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(3)4/h5-8,12,15,18,27H,9-11H2,1-4H3,(H,22,23,28)
InChIKeyIBAXBVAQFILEIJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.80
Rot. Bonds6

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

1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067288) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067288
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(C2CC2)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1
InChIInChI=1S/C21H27N5O2/c1-12(2)13-5-7-14(8-6-13)18(15-9-10-15)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(3)4/h5-8,12,15,18,27H,9-11H2,1-4H3,(H,22,23,28)
InChIKeyIBAXBVAQFILEIJ-UHFFFAOYSA-N
XLogP2.80
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.80
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-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067207
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276544
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-[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
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-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106528
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
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067288) is 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1ccc(C(C2CC2)n2nc(CO)c3c(=O)[nH]c(N(C)C)nc32)cc1.
What is the InChIKey of 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IBAXBVAQFILEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-12(2)13-5-7-14(8-6-13)18(15-9-10-15)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(3)4/h5-8,12,15,18,27H,9-11H2,1-4H3,(H,22,23,28).
What are the key properties of 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).