2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C27H29N7O2 — CID 175351803

IUPAC2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(N2CCN(CC)CC2)ccc1Nc1cc(Nc2ccccc2O)c(C#N)cn1
InChIInChI=1S/C27H29N7O2/c1-3-33-10-12-34(13-11-33)20-8-9-22(21(14-20)18(2)27(29)36)32-26-15-24(19(16-28)17-30-26)31-23-6-4-5-7-25(23)35/h4-9,14-15,17,35H,2-3,10-13H2,1H3,(H2,29,36)(H2,30,31,32)
InChIKeyGFHGIGCZRXTBQR-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.79
Rot. Bonds8

About 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 175351803) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID175351803
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(N2CCN(CC)CC2)ccc1Nc1cc(Nc2ccccc2O)c(C#N)cn1
InChIInChI=1S/C27H29N7O2/c1-3-33-10-12-34(13-11-33)20-8-9-22(21(14-20)18(2)27(29)36)32-26-15-24(19(16-28)17-30-26)31-23-6-4-5-7-25(23)35/h4-9,14-15,17,35H,2-3,10-13H2,1H3,(H2,29,36)(H2,30,31,32)
InChIKeyGFHGIGCZRXTBQR-UHFFFAOYSA-N
XLogP3.79
TPSA130.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281670
[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate
CID 146277788
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
CID 158000288
N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175097594
2-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 122624380
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
CID 175381574
2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175849224
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
CID 24623423
2-[5-(4-ethylpiperazin-1-yl)-2-hydroxyanilino]-4-phenylbenzoic acid
CID 87408660
N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
CID 146281796
N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281678

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 175351803) is 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=C(C(N)=O)c1cc(N2CCN(CC)CC2)ccc1Nc1cc(Nc2ccccc2O)c(C#N)cn1.
What is the InChIKey of 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is GFHGIGCZRXTBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-3-33-10-12-34(13-11-33)20-8-9-22(21(14-20)18(2)27(29)36)32-26-15-24(19(16-28)17-30-26)31-23-6-4-5-7-25(23)35/h4-9,14-15,17,35H,2-3,10-13H2,1H3,(H2,29,36)(H2,30,31,32).
What are the key properties of 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 483.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175351803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).