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

C26H33N7O2 — CID 146281670

IUPACN-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(NC2CCOCC2)c(C#N)cn1
InChIInChI=1S/C26H33N7O2/c1-3-26(34)31-24-15-21(33-11-9-32(4-2)10-12-33)5-6-22(24)30-25-16-23(19(17-27)18-28-25)29-20-7-13-35-14-8-20/h3,5-6,15-16,18,20H,1,4,7-14H2,2H3,(H,31,34)(H2,28,29,30)
InChIKeyIHYICWUKXUTISP-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.55
Rot. Bonds8

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

N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146281670) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID146281670
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC NameN-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(NC2CCOCC2)c(C#N)cn1
InChIInChI=1S/C26H33N7O2/c1-3-26(34)31-24-15-21(33-11-9-32(4-2)10-12-33)5-6-22(24)30-25-16-23(19(17-27)18-28-25)29-20-7-13-35-14-8-20/h3,5-6,15-16,18,20H,1,4,7-14H2,2H3,(H,31,34)(H2,28,29,30)
InChIKeyIHYICWUKXUTISP-UHFFFAOYSA-N
XLogP3.55
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281533
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
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281722
4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
CID 146281679
N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 156562115
2-[2-[[5-cyano-4-(2-hydroxyanilino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175351803
N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118034258
4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile
CID 146281743
N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058311
N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 147824342

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146281670) is N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(NC2CCOCC2)c(C#N)cn1.
What is the InChIKey of N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is IHYICWUKXUTISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-3-26(34)31-24-15-21(33-11-9-32(4-2)10-12-33)5-6-22(24)30-25-16-23(19(17-27)18-28-25)29-20-7-13-35-14-8-20/h3,5-6,15-16,18,20H,1,4,7-14H2,2H3,(H,31,34)(H2,28,29,30).
What are the key properties of N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 475.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146281670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).