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

C18H21F2N5O2 — CID 137067157

IUPAC6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)[C@@H](c1ccc(C(C)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H21F2N5O2/c1-9(2)14(10-4-6-11(7-5-10)18(3,19)20)25-15-13(12(8-26)24-25)16(27)23-17(21)22-15/h4-7,9,14,26H,8H2,1-3H3,(H3,21,22,23,27)/t14-/m0/s1
InChIKeyIDOFWVQTTIDICR-AWEZNQCLSA-N
MW377.40 g/mol
LogP2.55
Rot. Bonds5

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

6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067157) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067157
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)[C@@H](c1ccc(C(C)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H21F2N5O2/c1-9(2)14(10-4-6-11(7-5-10)18(3,19)20)25-15-13(12(8-26)24-25)16(27)23-17(21)22-15/h4-7,9,14,26H,8H2,1-3H3,(H3,21,22,23,27)/t14-/m0/s1
InChIKeyIDOFWVQTTIDICR-AWEZNQCLSA-N
XLogP2.55
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
US10174037, Example 42
CID 124109025
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Amino-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyrazole-4-carboxamide
CID 124109031
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109364

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067157) is 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)[C@@H](c1ccc(C(C)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IDOFWVQTTIDICR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-9(2)14(10-4-6-11(7-5-10)18(3,19)20)25-15-13(12(8-26)24-25)16(27)23-17(21)22-15/h4-7,9,14,26H,8H2,1-3H3,(H3,21,22,23,27)/t14-/m0/s1.
What are the key properties of 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 377.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).