3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide

C28H30N6O2 — CID 164587401

IUPAC3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(C2COCCN2C)c1
InChIInChI=1S/C28H30N6O2/c1-18(2)27-20(16-30)5-4-6-23(27)28(35)33-21-8-7-19(15-29)24(13-21)32-22-9-10-31-25(14-22)26-17-36-12-11-34(26)3/h4-10,13-15,18,26,29H,11-12,17H2,1-3H3,(H,31,32)(H,33,35)/b29-15+
InChIKeyQNHOEVCNESPRGA-WKULSOCRSA-N
MW482.59 g/mol
LogP5.07
Rot. Bonds7

About 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide

3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide (PubChem CID 164587401) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
PubChem CID164587401
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(C2COCCN2C)c1
InChIInChI=1S/C28H30N6O2/c1-18(2)27-20(16-30)5-4-6-23(27)28(35)33-21-8-7-19(15-29)24(13-21)32-22-9-10-31-25(14-22)26-17-36-12-11-34(26)3/h4-10,13-15,18,26,29H,11-12,17H2,1-3H3,(H,31,32)(H,33,35)/b29-15+
InChIKeyQNHOEVCNESPRGA-WKULSOCRSA-N
XLogP5.07
TPSA114.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
CID 164586786
3-cyano-N-[4-methanimidoyl-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-2-propan-2-ylbenzamide
CID 164586810
3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide
CID 164586792
3-cyano-N-[1-(2-morpholin-4-yl-4-pyridinyl)indazol-6-yl]-2-propan-2-ylbenzamide
CID 164586856
3-cyano-2-propan-2-yl-N-[1-[(1R,2S)-2-pyridin-4-ylcyclopropyl]indazol-6-yl]benzamide;3-cyano-2-propan-2-yl-N-[1-[(1S,2R)-2-pyridin-4-ylcyclopropyl]indazol-6-yl]benzamide;molecular hydrogen
CID 164587215
3-cyano-2-propan-2-yl-N-(1-pyridazin-4-ylindazol-6-yl)benzamide
CID 164587334
N-(2-methanimidoyl-5-propan-2-yloxyphenyl)-2-(4-methylpiperazin-1-yl)pyridin-4-amine
CID 166841921
N-[4-(morpholine-4-carbonyl)phenyl]-2,3-di(propan-2-yl)benzamide
CID 175025885
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211854
1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145106253
4-(2-cyanoanilino)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109219127

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide (CID 164587401) is 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide.
What is the SMILES notation for 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The canonical SMILES for 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide is [H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(C2COCCN2C)c1.
What is the InChIKey of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The InChIKey is QNHOEVCNESPRGA-WKULSOCRSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18(2)27-20(16-30)5-4-6-23(27)28(35)33-21-8-7-19(15-29)24(13-21)32-22-9-10-31-25(14-22)26-17-36-12-11-34(26)3/h4-10,13-15,18,26,29H,11-12,17H2,1-3H3,(H,31,32)(H,33,35)/b29-15+.
What are the key properties of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide has a molecular weight of 482.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylmorpholin-3-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide is sourced from PubChem (CID 164587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).