1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H23N5O — CID 137261527

IUPAC1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H23N5O/c1-5-12-6-8-13(9-7-12)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,19,21,22,24)
InChIKeyVTICMWDNJAKSSJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.05
Rot. Bonds4

About 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261527) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261527
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H23N5O/c1-5-12-6-8-13(9-7-12)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,19,21,22,24)
InChIKeyVTICMWDNJAKSSJ-UHFFFAOYSA-N
XLogP3.05
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261233
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 137261176
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide
CID 137261208

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261527) is 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VTICMWDNJAKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-5-12-6-8-13(9-7-12)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,19,21,22,24).
What are the key properties of 1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 325.42 g/mol, XLogP of 3.05, 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-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).