4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C21H26N6O2 — CID 134164069

IUPAC4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C3CCC(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C21H26N6O2/c1-13-3-9-16(10-4-13)27-20-17(19(22)23-12-24-20)18(26-27)21(28)25-15-7-5-14(6-8-15)11-29-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,25,28)(H2,22,23,24)
InChIKeyMOIREKOSWYNPRN-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.56
Rot. Bonds5

About 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 134164069) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID134164069
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C3CCC(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C21H26N6O2/c1-13-3-9-16(10-4-13)27-20-17(19(22)23-12-24-20)18(26-27)21(28)25-15-7-5-14(6-8-15)11-29-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,25,28)(H2,22,23,24)
InChIKeyMOIREKOSWYNPRN-UHFFFAOYSA-N
XLogP3.56
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 134164069) is 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is COCc1ccc(NC(=O)c2nn(C3CCC(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is MOIREKOSWYNPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-3-9-16(10-4-13)27-20-17(19(22)23-12-24-20)18(26-27)21(28)25-15-7-5-14(6-8-15)11-29-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,25,28)(H2,22,23,24).
What are the key properties of 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(methoxymethyl)phenyl]-1-(4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 134164069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).