N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide

C27H37N7O2 — CID 123920009

IUPACN'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
SMILESCc1cccc(-c2nc(C(N)=NCO)nc3nc(N4CCOCC4C)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C27H37N7O2/c1-17-7-9-20(10-8-17)14-34-23-22(21-6-4-5-18(2)13-21)30-26(24(28)29-16-35)31-25(23)32-27(34)33-11-12-36-15-19(33)3/h4-6,13,17,19-20,35H,7-12,14-16H2,1-3H3,(H2,28,29)
InChIKeyVBNVNDYUCQXDNO-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.51
Rot. Bonds6

About N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide

N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide (PubChem CID 123920009) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide.

Molecular Properties

Compound NameN'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
PubChem CID123920009
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC NameN'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
SMILESCc1cccc(-c2nc(C(N)=NCO)nc3nc(N4CCOCC4C)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C27H37N7O2/c1-17-7-9-20(10-8-17)14-34-23-22(21-6-4-5-18(2)13-21)30-26(24(28)29-16-35)31-25(23)32-27(34)33-11-12-36-15-19(33)3/h4-6,13,17,19-20,35H,7-12,14-16H2,1-3H3,(H2,28,29)
InChIKeyVBNVNDYUCQXDNO-UHFFFAOYSA-N
XLogP3.51
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide?
The IUPAC name of N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide (CID 123920009) is N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide.
What is the SMILES notation for N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide?
The canonical SMILES for N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide is Cc1cccc(-c2nc(C(N)=NCO)nc3nc(N4CCOCC4C)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide?
The InChIKey is VBNVNDYUCQXDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-17-7-9-20(10-8-17)14-34-23-22(21-6-4-5-18(2)13-21)30-26(24(28)29-16-35)31-25(23)32-27(34)33-11-12-36-15-19(33)3/h4-6,13,17,19-20,35H,7-12,14-16H2,1-3H3,(H2,28,29).
What are the key properties of N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide?
N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide has a molecular weight of 491.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide is sourced from PubChem (CID 123920009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).