N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine

C18H22N8 — CID 145496997

IUPACN-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine
SMILESC=Nc1ccc(Nc2nc(N3CCN(C)CC3)c3[nH]cnc3n2)cc1C
InChIInChI=1S/C18H22N8/c1-12-10-13(4-5-14(12)19-2)22-18-23-16-15(20-11-21-16)17(24-18)26-8-6-25(3)7-9-26/h4-5,10-11H,2,6-9H2,1,3H3,(H2,20,21,22,23,24)
InChIKeyAPMJBRVGYVDMBL-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.49
Rot. Bonds4

About N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine

N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine (PubChem CID 145496997) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine
PubChem CID145496997
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC NameN-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine
SMILESC=Nc1ccc(Nc2nc(N3CCN(C)CC3)c3[nH]cnc3n2)cc1C
InChIInChI=1S/C18H22N8/c1-12-10-13(4-5-14(12)19-2)22-18-23-16-15(20-11-21-16)17(24-18)26-8-6-25(3)7-9-26/h4-5,10-11H,2,6-9H2,1,3H3,(H2,20,21,22,23,24)
InChIKeyAPMJBRVGYVDMBL-UHFFFAOYSA-N
XLogP2.49
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine?
The IUPAC name of N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine (CID 145496997) is N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine?
The canonical SMILES for N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine is C=Nc1ccc(Nc2nc(N3CCN(C)CC3)c3[nH]cnc3n2)cc1C.
What is the InChIKey of N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine?
The InChIKey is APMJBRVGYVDMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c1-12-10-13(4-5-14(12)19-2)22-18-23-16-15(20-11-21-16)17(24-18)26-8-6-25(3)7-9-26/h4-5,10-11H,2,6-9H2,1,3H3,(H2,20,21,22,23,24).
What are the key properties of N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine?
N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine has a molecular weight of 350.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine is sourced from PubChem (CID 145496997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).