3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine

C18H17F4N7 — CID 142790415

IUPAC3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
SMILESCc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2cc(F)ccc2F)N1
InChIInChI=1S/C18H17F4N7/c1-10-13(6-28(25-10)8-16(21)22)17-18-15(7-27(23)9-24-18)29(26-17)5-11-4-12(19)2-3-14(11)20/h2-4,6-7,9,16,26H,5,8,23H2,1H3
InChIKeyWSYKPVGDLXLLSO-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.48
Rot. Bonds5

About 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine

3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine (PubChem CID 142790415) has the molecular formula C18H17F4N7 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
PubChem CID142790415
Molecular FormulaC18H17F4N7
Molecular Weight407.38 g/mol
Exact Mass407.15
IUPAC Name3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
SMILESCc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2cc(F)ccc2F)N1
InChIInChI=1S/C18H17F4N7/c1-10-13(6-28(25-10)8-16(21)22)17-18-15(7-27(23)9-24-18)29(26-17)5-11-4-12(19)2-3-14(11)20/h2-4,6-7,9,16,26H,5,8,23H2,1H3
InChIKeyWSYKPVGDLXLLSO-UHFFFAOYSA-N
XLogP2.48
TPSA74.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

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N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-ethylpyrazol-3-yl)aniline
CID 10221066
N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propylpyrazol-3-yl)aniline
CID 44271931
US10155727, Example 44
CID 118864198
US10155727, Example 41
CID 118864287
US10155727, Example 40
CID 118864296
US10155727, Example 93
CID 118864321
US10155727, Example 46
CID 118864329
US10155727, Example 39
CID 118864388
US10155727, Example 36
CID 118864411
US10155727, Example 35
CID 118864417

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The IUPAC name of 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine (CID 142790415) is 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine is Cc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2cc(F)ccc2F)N1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The InChIKey is WSYKPVGDLXLLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7/c1-10-13(6-28(25-10)8-16(21)22)17-18-15(7-27(23)9-24-18)29(26-17)5-11-4-12(19)2-3-14(11)20/h2-4,6-7,9,16,26H,5,8,23H2,1H3.
What are the key properties of 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine has a molecular weight of 407.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine is sourced from PubChem (CID 142790415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).