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

C17H19F2N5O2 — CID 137249009

IUPAC1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)c3c(F)cccc3F)nc21
InChIInChI=1S/C17H19F2N5O2/c1-17(2,3)24-14-9(7-21-24)15(26)23-16(22-14)20-8-12(25)13-10(18)5-4-6-11(13)19/h4-7,12,25H,8H2,1-3H3,(H2,20,22,23,26)
InChIKeyFANQRZZTPGIWHS-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.30
Rot. Bonds4

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

1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137249009) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137249009
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)c3c(F)cccc3F)nc21
InChIInChI=1S/C17H19F2N5O2/c1-17(2,3)24-14-9(7-21-24)15(26)23-16(22-14)20-8-12(25)13-10(18)5-4-6-11(13)19/h4-7,12,25H,8H2,1-3H3,(H2,20,22,23,26)
InChIKeyFANQRZZTPGIWHS-UHFFFAOYSA-N
XLogP2.30
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258216
1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275533
1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261133
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167780240
1-tert-butyl-6-[[2-fluoro-1-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138031414
1-tert-butyl-6-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260781
6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135993692
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137249009) is 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)c3c(F)cccc3F)nc21.
What is the InChIKey of 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FANQRZZTPGIWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-17(2,3)24-14-9(7-21-24)15(26)23-16(22-14)20-8-12(25)13-10(18)5-4-6-11(13)19/h4-7,12,25H,8H2,1-3H3,(H2,20,22,23,26).
What are the key properties of 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 363.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).