[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol

C21H21N5O — CID 171513309

IUPAC[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol
SMILESCc1ccccc1CN(C)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C21H21N5O/c1-14-5-3-4-6-17(14)11-26(2)21-18-20(22-13-23-21)25-19(24-18)16-9-7-15(12-27)8-10-16/h3-10,13,27H,11-12H2,1-2H3,(H,22,23,24,25)
InChIKeyNIFPWRUXKZHSRN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.46
Rot. Bonds5

About [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol

[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol (PubChem CID 171513309) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol
PubChem CID171513309
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol
SMILESCc1ccccc1CN(C)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12
InChIInChI=1S/C21H21N5O/c1-14-5-3-4-6-17(14)11-26(2)21-18-20(22-13-23-21)25-19(24-18)16-9-7-15(12-27)8-10-16/h3-10,13,27H,11-12H2,1-2H3,(H,22,23,24,25)
InChIKeyNIFPWRUXKZHSRN-UHFFFAOYSA-N
XLogP3.46
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The IUPAC name of [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol (CID 171513309) is [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The canonical SMILES for [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol is Cc1ccccc1CN(C)c1ncnc2nc(-c3ccc(CO)cc3)[nH]c12.
What is the InChIKey of [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol?
The InChIKey is NIFPWRUXKZHSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14-5-3-4-6-17(14)11-26(2)21-18-20(22-13-23-21)25-19(24-18)16-9-7-15(12-27)8-10-16/h3-10,13,27H,11-12H2,1-2H3,(H,22,23,24,25).
What are the key properties of [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol?
[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol has a molecular weight of 359.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol is sourced from PubChem (CID 171513309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).