N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine

C32H43N7O2S — CID 174001046

IUPACN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine
SMILESC/N=C/C(=CN)SNc1nc(Oc2ccc(N3CCN(C)CC3)cc2)cc(-c2cccc(OC)c2CCCC(C)C)n1
InChIInChI=1S/C32H43N7O2S/c1-23(2)8-6-10-28-27(9-7-11-30(28)40-5)29-20-31(36-32(35-29)37-42-26(21-33)22-34-3)41-25-14-12-24(13-15-25)39-18-16-38(4)17-19-39/h7,9,11-15,20-23H,6,8,10,16-19,33H2,1-5H3,(H,35,36,37)/b26-21?,34-22+
InChIKeyJJLIBMUTHYRBGS-GEOZOCLTSA-N
MW589.81 g/mol
LogP6.24
Rot. Bonds13

About N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine

N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine (PubChem CID 174001046) has the molecular formula C32H43N7O2S and a molecular weight of 589.81 g/mol. Its IUPAC name is N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine
PubChem CID174001046
Molecular FormulaC32H43N7O2S
Molecular Weight589.81 g/mol
Exact Mass589.32
IUPAC NameN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine
SMILESC/N=C/C(=CN)SNc1nc(Oc2ccc(N3CCN(C)CC3)cc2)cc(-c2cccc(OC)c2CCCC(C)C)n1
InChIInChI=1S/C32H43N7O2S/c1-23(2)8-6-10-28-27(9-7-11-30(28)40-5)29-20-31(36-32(35-29)37-42-26(21-33)22-34-3)41-25-14-12-24(13-15-25)39-18-16-38(4)17-19-39/h7,9,11-15,20-23H,6,8,10,16-19,33H2,1-5H3,(H,35,36,37)/b26-21?,34-22+
InChIKeyJJLIBMUTHYRBGS-GEOZOCLTSA-N
XLogP6.24
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247173
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355
N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 167004955
1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 170392918
(E)-1-amino-N-[4-(2,6-dimethylphenyl)-6-[4-(1,4-dimethylpiperazin-2-yl)phenoxy]pyrimidin-2-yl]-3-methyliminoprop-1-ene-2-sulfonamide
CID 163247518
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979091
3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247457
4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163248035
N'-[(2-methoxyphenyl)methyl]-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891852
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004880
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine?
The IUPAC name of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine (CID 174001046) is N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine is C/N=C/C(=CN)SNc1nc(Oc2ccc(N3CCN(C)CC3)cc2)cc(-c2cccc(OC)c2CCCC(C)C)n1.
What is the InChIKey of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine?
The InChIKey is JJLIBMUTHYRBGS-GEOZOCLTSA-N. The full InChI is InChI=1S/C32H43N7O2S/c1-23(2)8-6-10-28-27(9-7-11-30(28)40-5)29-20-31(36-32(35-29)37-42-26(21-33)22-34-3)41-25-14-12-24(13-15-25)39-18-16-38(4)17-19-39/h7,9,11-15,20-23H,6,8,10,16-19,33H2,1-5H3,(H,35,36,37)/b26-21?,34-22+.
What are the key properties of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine?
N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine has a molecular weight of 589.81 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 174001046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).