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

C19H19F4N5O2 — CID 137276515

IUPAC1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(CO)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C19H19F4N5O2/c1-27(2)18-24-16-14(17(30)25-18)13(8-29)26-28(16)15(9-3-4-9)10-5-6-11(12(20)7-10)19(21,22)23/h5-7,9,15,29H,3-4,8H2,1-2H3,(H,24,25,30)/t15-/m0/s1
InChIKeyHMSYYOOUYJCHMG-HNNXBMFYSA-N
MW425.39 g/mol
LogP2.84
Rot. Bonds5

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

1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276515) has the molecular formula C19H19F4N5O2 and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276515
Molecular FormulaC19H19F4N5O2
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(CO)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C19H19F4N5O2/c1-27(2)18-24-16-14(17(30)25-18)13(8-29)26-28(16)15(9-3-4-9)10-5-6-11(12(20)7-10)19(21,22)23/h5-7,9,15,29H,3-4,8H2,1-2H3,(H,24,25,30)/t15-/m0/s1
InChIKeyHMSYYOOUYJCHMG-HNNXBMFYSA-N
XLogP2.84
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276515) is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(C)c1nc2c(c(CO)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1.
What is the InChIKey of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HMSYYOOUYJCHMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F4N5O2/c1-27(2)18-24-16-14(17(30)25-18)13(8-29)26-28(16)15(9-3-4-9)10-5-6-11(12(20)7-10)19(21,22)23/h5-7,9,15,29H,3-4,8H2,1-2H3,(H,24,25,30)/t15-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 425.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).