5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide

C35H37N7O5S — CID 88852556

IUPAC5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#CC3C(=O)NC=C(C(=O)N(C)c4cccc(CC(=O)NCCN5CCOCC5)c4)C3=S)c2)n(C)n1
InChIInChI=1S/C35H37N7O5S/c1-23-18-30(41(3)39-23)34(45)38-26-8-4-6-24(19-26)10-11-28-32(48)29(22-37-33(28)44)35(46)40(2)27-9-5-7-25(20-27)21-31(43)36-12-13-42-14-16-47-17-15-42/h4-9,18-20,22,28H,12-17,21H2,1-3H3,(H,36,43)(H,37,44)(H,38,45)
InChIKeyVLCAMMUMHNIHIN-UHFFFAOYSA-N
MW667.79 g/mol
LogP1.99
Rot. Bonds9

About 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 88852556) has the molecular formula C35H37N7O5S and a molecular weight of 667.79 g/mol. Its IUPAC name is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID88852556
Molecular FormulaC35H37N7O5S
Molecular Weight667.79 g/mol
Exact Mass667.26
IUPAC Name5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#CC3C(=O)NC=C(C(=O)N(C)c4cccc(CC(=O)NCCN5CCOCC5)c4)C3=S)c2)n(C)n1
InChIInChI=1S/C35H37N7O5S/c1-23-18-30(41(3)39-23)34(45)38-26-8-4-6-24(19-26)10-11-28-32(48)29(22-37-33(28)44)35(46)40(2)27-9-5-7-25(20-27)21-31(43)36-12-13-42-14-16-47-17-15-42/h4-9,18-20,22,28H,12-17,21H2,1-3H3,(H,36,43)(H,37,44)(H,38,45)
InChIKeyVLCAMMUMHNIHIN-UHFFFAOYSA-N
XLogP1.99
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methylidene-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-oxo-λ6-sulfanyl]pyridine-3-carboxamide
CID 91418546
2,5-dimethyl-N-[3-[3-[[4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91466833
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114293272
5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 58486628
3-N-(3-acetylphenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109053343
2,5-dimethyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 84590222
5-N-(3,4-dimethylphenyl)-3-N-(2-morpholin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109104222
6-N-(3-methylphenyl)-2-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109096463
1-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477537
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714
N-(3-cyanophenyl)-2,2-dimethyl-N'-(2-morpholin-4-ylethyl)propanediamide
CID 108960490

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide (CID 88852556) is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C#CC3C(=O)NC=C(C(=O)N(C)c4cccc(CC(=O)NCCN5CCOCC5)c4)C3=S)c2)n(C)n1.
What is the InChIKey of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is VLCAMMUMHNIHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O5S/c1-23-18-30(41(3)39-23)34(45)38-26-8-4-6-24(19-26)10-11-28-32(48)29(22-37-33(28)44)35(46)40(2)27-9-5-7-25(20-27)21-31(43)36-12-13-42-14-16-47-17-15-42/h4-9,18-20,22,28H,12-17,21H2,1-3H3,(H,36,43)(H,37,44)(H,38,45).
What are the key properties of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide?
5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 667.79 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-methyl-N-[3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-6-oxo-4-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 88852556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).