1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H25N5O3 — CID 137261097

IUPAC1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H25N5O3/c1-6-27-14-8-7-12(9-15(14)26-5)10-20-18-22-16-13(17(25)23-18)11-21-24(16)19(2,3)4/h7-9,11H,6,10H2,1-5H3,(H2,20,22,23,25)
InChIKeyMSVYFDKDSBCWNK-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.89
Rot. Bonds6

About 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261097) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261097
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H25N5O3/c1-6-27-14-8-7-12(9-15(14)26-5)10-20-18-22-16-13(17(25)23-18)11-21-24(16)19(2,3)4/h7-9,11H,6,10H2,1-5H3,(H2,20,22,23,25)
InChIKeyMSVYFDKDSBCWNK-UHFFFAOYSA-N
XLogP2.89
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-3H-quinazolin-4-one
CID 137264237
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
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-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261233
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261669
6-[(3-fluoro-4-methoxyphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258246
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-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261097) is 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1OC.
What is the InChIKey of 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MSVYFDKDSBCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-6-27-14-8-7-12(9-15(14)26-5)10-20-18-22-16-13(17(25)23-18)11-21-24(16)19(2,3)4/h7-9,11H,6,10H2,1-5H3,(H2,20,22,23,25).
What are the key properties of 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 371.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).