3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine

C29H34N6S — CID 11585287

IUPAC3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1
InChIInChI=1S/C29H34N6S/c1-34-15-17-35(18-16-34)14-6-13-30-20-22-9-11-24(12-10-22)27-26(23-7-4-3-5-8-23)19-25-21-31-29(36-2)33-28(25)32-27/h3-5,7-12,19,21,30H,6,13-18,20H2,1-2H3
InChIKeyXAWKMEQMBAPUEE-UHFFFAOYSA-N
MW498.70 g/mol
LogP4.81
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine

3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine (PubChem CID 11585287) has the molecular formula C29H34N6S and a molecular weight of 498.70 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
PubChem CID11585287
Molecular FormulaC29H34N6S
Molecular Weight498.70 g/mol
Exact Mass498.26
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1
InChIInChI=1S/C29H34N6S/c1-34-15-17-35(18-16-34)14-6-13-30-20-22-9-11-24(12-10-22)27-26(23-7-4-3-5-8-23)19-25-21-31-29(36-2)33-28(25)32-27/h3-5,7-12,19,21,30H,6,13-18,20H2,1-2H3
InChIKeyXAWKMEQMBAPUEE-UHFFFAOYSA-N
XLogP4.81
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-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

Sri-9439
CID 446752
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-N-[3-(diethylamino)propyl]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 5328118
2-{5-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}pyridine
CID 9829528
5-{2-[({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]ethyl}-1,3,4-thiadiazol-2-amine
CID 11225497
3-Ethyl-1-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]urea
CID 11526364
2-acetamido-N-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]acetamide
CID 11534762
5-[1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 11540975
1-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11541348
1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidine-4-carboxamide
CID 11547290
3-{[1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]formamido}propanamide
CID 11549190
1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)-N-(pyridin-4-yl)piperidine-4-carboxamide
CID 11592032

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine (CID 11585287) is 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The InChIKey is XAWKMEQMBAPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6S/c1-34-15-17-35(18-16-34)14-6-13-30-20-22-9-11-24(12-10-22)27-26(23-7-4-3-5-8-23)19-25-21-31-29(36-2)33-28(25)32-27/h3-5,7-12,19,21,30H,6,13-18,20H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine has a molecular weight of 498.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11585287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).