1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H19F2N5O — CID 167780240

IUPAC1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC(F)(F)c3ccccc3)nc21
InChIInChI=1S/C17H19F2N5O/c1-16(2,3)24-13-12(9-21-24)14(25)23-15(22-13)20-10-17(18,19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H2,20,22,23,25)
InChIKeyWWVUVPIEAJMITQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.08
Rot. Bonds4

About 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167780240) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167780240
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC(F)(F)c3ccccc3)nc21
InChIInChI=1S/C17H19F2N5O/c1-16(2,3)24-13-12(9-21-24)14(25)23-15(22-13)20-10-17(18,19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H2,20,22,23,25)
InChIKeyWWVUVPIEAJMITQ-UHFFFAOYSA-N
XLogP3.08
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
N-[1-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 137268396
1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275533
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269837
1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261133
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261300
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260973
1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249009
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 167780240) is 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC(F)(F)c3ccccc3)nc21.
What is the InChIKey of 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WWVUVPIEAJMITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-16(2,3)24-13-12(9-21-24)14(25)23-15(22-13)20-10-17(18,19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H2,20,22,23,25).
What are the key properties of 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 347.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167780240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).