N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine

C15H18N6 — CID 67542477

IUPACN-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
SMILESCC(C)c1cccc(CNc2ncnc3nc[nH]c23)c1N
InChIInChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(12(11)16)6-17-14-13-15(19-7-18-13)21-8-20-14/h3-5,7-9H,6,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyLZQOCBTXNHNSGB-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.67
Rot. Bonds4

About N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine

N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine (PubChem CID 67542477) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
PubChem CID67542477
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC NameN-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
SMILESCC(C)c1cccc(CNc2ncnc3nc[nH]c23)c1N
InChIInChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(12(11)16)6-17-14-13-15(19-7-18-13)21-8-20-14/h3-5,7-9H,6,16H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyLZQOCBTXNHNSGB-UHFFFAOYSA-N
XLogP2.67
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
CID 133385463
N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-7H-purin-6-amine
CID 94432722

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine (CID 67542477) is N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine is CC(C)c1cccc(CNc2ncnc3nc[nH]c23)c1N.
What is the InChIKey of N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine?
The InChIKey is LZQOCBTXNHNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-9(2)11-5-3-4-10(12(11)16)6-17-14-13-15(19-7-18-13)21-8-20-14/h3-5,7-9H,6,16H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine?
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine has a molecular weight of 282.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 67542477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).