1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide

C37H41N7O4 — CID 178149536

IUPAC1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide
SMILESC#CCN(CCN(C)C[C@@H](Oc1cc(C)c(C(=O)Nc2ncc(C#N)cc2C)cc1C(=O)NCC)c1ccc(C2CC2)cn1)C(=O)C=C
InChIInChI=1S/C37H41N7O4/c1-7-14-44(34(45)8-2)16-15-43(6)23-33(31-13-12-28(22-40-31)27-10-11-27)48-32-18-24(4)29(19-30(32)36(46)39-9-3)37(47)42-35-25(5)17-26(20-38)21-41-35/h1,8,12-13,17-19,21-22,27,33H,2,9-11,14-16,23H2,3-6H3,(H,39,46)(H,41,42,47)/t33-/m1/s1
InChIKeyAAXONCYYLAKMOD-MGBGTMOVSA-N
MW647.78 g/mol
LogP4.54
Rot. Bonds15

About 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide

1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide (PubChem CID 178149536) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide
PubChem CID178149536
Molecular FormulaC37H41N7O4
Molecular Weight647.78 g/mol
Exact Mass647.32
IUPAC Name1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide
SMILESC#CCN(CCN(C)C[C@@H](Oc1cc(C)c(C(=O)Nc2ncc(C#N)cc2C)cc1C(=O)NCC)c1ccc(C2CC2)cn1)C(=O)C=C
InChIInChI=1S/C37H41N7O4/c1-7-14-44(34(45)8-2)16-15-43(6)23-33(31-13-12-28(22-40-31)27-10-11-27)48-32-18-24(4)29(19-30(32)36(46)39-9-3)37(47)42-35-25(5)17-26(20-38)21-41-35/h1,8,12-13,17-19,21-22,27,33H,2,9-11,14-16,23H2,3-6H3,(H,39,46)(H,41,42,47)/t33-/m1/s1
InChIKeyAAXONCYYLAKMOD-MGBGTMOVSA-N
XLogP4.54
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
CID 178149300
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium
CID 178151308
tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149207
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-2,5-dimethyl-N-(3-methyl-2-pyridinyl)benzamide
CID 178150026
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 178149904
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
6-[[5-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-fluoropyridine-2-carbonyl]amino]-N,N,5-trimethylpyridine-3-carboxamide
CID 178151009
4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide
CID 178149748
4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178150293
5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide
CID 178149966
N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
CID 155582170
4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide
CID 178150574

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide (CID 178149536) is 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide is C#CCN(CCN(C)C[C@@H](Oc1cc(C)c(C(=O)Nc2ncc(C#N)cc2C)cc1C(=O)NCC)c1ccc(C2CC2)cn1)C(=O)C=C.
What is the InChIKey of 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide?
The InChIKey is AAXONCYYLAKMOD-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-7-14-44(34(45)8-2)16-15-43(6)23-33(31-13-12-28(22-40-31)27-10-11-27)48-32-18-24(4)29(19-30(32)36(46)39-9-3)37(47)42-35-25(5)17-26(20-38)21-41-35/h1,8,12-13,17-19,21-22,27,33H,2,9-11,14-16,23H2,3-6H3,(H,39,46)(H,41,42,47)/t33-/m1/s1.
What are the key properties of 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide?
1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 647.78 g/mol, XLogP of 4.54, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 178149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).