9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine

C27H26N6O — CID 118410510

IUPAC9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C27H26N6O/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31)
InChIKeyNIAMEQAWMSMSBL-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.73
Rot. Bonds5

About 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine

9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine (PubChem CID 118410510) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
PubChem CID118410510
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C27H26N6O/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31)
InChIKeyNIAMEQAWMSMSBL-UHFFFAOYSA-N
XLogP4.73
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The IUPAC name of 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine (CID 118410510) is 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine.
What is the SMILES notation for 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The canonical SMILES for 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine is Cc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The InChIKey is NIAMEQAWMSMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31).
What are the key properties of 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine has a molecular weight of 450.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine is sourced from PubChem (CID 118410510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).