4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine

C24H29N5S — CID 137446248

IUPAC4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine
SMILESCC(C)CCNSc1ccc(Nc2nccc(N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C24H29N5S/c1-18(2)13-16-26-30-21-11-9-20(10-12-21)27-24-25-15-14-23(28-24)29-17-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-12,14-15,18,26H,5,7,13,16-17H2,1-2H3,(H,25,27,28)
InChIKeyYISWOBRJKYGLFB-UHFFFAOYSA-N
MW419.60 g/mol
LogP5.95
Rot. Bonds8

About 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine

4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine (PubChem CID 137446248) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine
PubChem CID137446248
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine
SMILESCC(C)CCNSc1ccc(Nc2nccc(N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C24H29N5S/c1-18(2)13-16-26-30-21-11-9-20(10-12-21)27-24-25-15-14-23(28-24)29-17-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-12,14-15,18,26H,5,7,13,16-17H2,1-2H3,(H,25,27,28)
InChIKeyYISWOBRJKYGLFB-UHFFFAOYSA-N
XLogP5.95
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.60
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]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

N-(4-bromo-3-methylphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902378
4-[[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)benzamide
CID 58432929
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890732
N-[4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902218
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-3-amine
CID 112959687
4-(2,3-dihydroindol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 112883419
4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112902261
N-[4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887804
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902343
N-(4-tert-butylphenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-amine
CID 112962778
4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 90438115
4-(3,4-dihydro-2H-quinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 112897300

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine (CID 137446248) is 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine is CC(C)CCNSc1ccc(Nc2nccc(N3CCCc4ccccc43)n2)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine?
The InChIKey is YISWOBRJKYGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S/c1-18(2)13-16-26-30-21-11-9-20(10-12-21)27-24-25-15-14-23(28-24)29-17-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-12,14-15,18,26H,5,7,13,16-17H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine?
4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine has a molecular weight of 419.60 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-yl)-N-[4-(3-methylbutylamino)sulfanylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 137446248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).