3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide

C28H31N7O — CID 164586786

IUPAC3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C28H31N7O/c1-19(2)27-21(18-30)5-4-6-24(27)28(36)33-22-8-7-20(17-29)25(15-22)32-23-9-10-31-26(16-23)35-13-11-34(3)12-14-35/h4-10,15-17,19,29H,11-14H2,1-3H3,(H,31,32)(H,33,36)/b29-17+
InChIKeyOITADOFGZUOTAN-STBIYBPSSA-N
MW481.60 g/mol
LogP4.82
Rot. Bonds7

About 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide

3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide (PubChem CID 164586786) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
PubChem CID164586786
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide
SMILES[H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C28H31N7O/c1-19(2)27-21(18-30)5-4-6-24(27)28(36)33-22-8-7-20(17-29)25(15-22)32-23-9-10-31-26(16-23)35-13-11-34(3)12-14-35/h4-10,15-17,19,29H,11-14H2,1-3H3,(H,31,32)(H,33,36)/b29-17+
InChIKeyOITADOFGZUOTAN-STBIYBPSSA-N
XLogP4.82
TPSA108.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The IUPAC name of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide (CID 164586786) is 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide.
What is the SMILES notation for 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The canonical SMILES for 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide is [H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1Nc1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
The InChIKey is OITADOFGZUOTAN-STBIYBPSSA-N. The full InChI is InChI=1S/C28H31N7O/c1-19(2)27-21(18-30)5-4-6-24(27)28(36)33-22-8-7-20(17-29)25(15-22)32-23-9-10-31-26(16-23)35-13-11-34(3)12-14-35/h4-10,15-17,19,29H,11-14H2,1-3H3,(H,31,32)(H,33,36)/b29-17+.
What are the key properties of 3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide?
3-cyano-N-[4-methanimidoyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide has a molecular weight of 481.60 g/mol, XLogP of 4.82, 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-methylpiperazin-1-yl)-4-pyridinyl]amino]phenyl]-2-propan-2-ylbenzamide is sourced from PubChem (CID 164586786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).