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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Related Compounds

N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-7H-purin-2-amine
CID 45493316
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
6-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-7H-purin-2-amine
CID 114783973
N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239292
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-(methylideneamino)-N-(1-methylpyrazol-4-yl)-7H-purin-2-amine
CID 129275714
6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-7H-purin-2-amine
CID 114783590
2-N-methyl-6-N-(4-methylpiperazin-1-yl)-7H-purine-2,6-diamine
CID 114785912
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methyl-7H-purin-2-amine
CID 114785647
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496

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).