N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde

C28H36ClN5OS — CID 145290700

IUPACN-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde
SMILESCNSCCCCl.[H]/N=C(/c1c(-c2ccccc2)cc(C=O)nc1Nc1cccc(N(C)C)c1)C(C)C
InChIInChI=1S/C24H26N4O.C4H10ClNS/c1-16(2)23(25)22-21(17-9-6-5-7-10-17)14-19(15-29)27-24(22)26-18-11-8-12-20(13-18)28(3)4;1-6-7-4-2-3-5/h5-16,25H,1-4H3,(H,26,27);6H,2-4H2,1H3/b25-23+;
InChIKeyYUACNUOMBOFEOF-PHEASTCWSA-N
MW526.15 g/mol
LogP6.88
Rot. Bonds11

About N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde

N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde (PubChem CID 145290700) has the molecular formula C28H36ClN5OS and a molecular weight of 526.15 g/mol. Its IUPAC name is N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde.

Molecular Properties

Compound NameN-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde
PubChem CID145290700
Molecular FormulaC28H36ClN5OS
Molecular Weight526.15 g/mol
Exact Mass525.23
IUPAC NameN-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde
SMILESCNSCCCCl.[H]/N=C(/c1c(-c2ccccc2)cc(C=O)nc1Nc1cccc(N(C)C)c1)C(C)C
InChIInChI=1S/C24H26N4O.C4H10ClNS/c1-16(2)23(25)22-21(17-9-6-5-7-10-17)14-19(15-29)27-24(22)26-18-11-8-12-20(13-18)28(3)4;1-6-7-4-2-3-5/h5-16,25H,1-4H3,(H,26,27);6H,2-4H2,1H3/b25-23+;
InChIKeyYUACNUOMBOFEOF-PHEASTCWSA-N
XLogP6.88
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.15
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 145290695
ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023795
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
5-chloro-6-[3-(dimethylamino)anilino]pyridine-3-carboxylic acid
CID 115378021
1-N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113297856
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
4-[3-(dimethylamino)anilino]quinazoline-2-carboxamide
CID 173217946
4-[3-(dimethylamino)anilino]-2H-pyrazolo[4,3-c][1,6]naphthyridine-3-carboxylic acid
CID 171740070
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde?
The IUPAC name of N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde (CID 145290700) is N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde.
What is the SMILES notation for N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde?
The canonical SMILES for N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde is CNSCCCCl.[H]/N=C(/c1c(-c2ccccc2)cc(C=O)nc1Nc1cccc(N(C)C)c1)C(C)C.
What is the InChIKey of N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde?
The InChIKey is YUACNUOMBOFEOF-PHEASTCWSA-N. The full InChI is InChI=1S/C24H26N4O.C4H10ClNS/c1-16(2)23(25)22-21(17-9-6-5-7-10-17)14-19(15-29)27-24(22)26-18-11-8-12-20(13-18)28(3)4;1-6-7-4-2-3-5/h5-16,25H,1-4H3,(H,26,27);6H,2-4H2,1H3/b25-23+;.
What are the key properties of N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde?
N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde has a molecular weight of 526.15 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropylsulfanyl)methanamine;6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)-4-phenylpyridine-2-carbaldehyde is sourced from PubChem (CID 145290700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).