N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide

C25H27ClN6O2 — CID 58407995

IUPACN-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)ncc2Cl)c1
InChIInChI=1S/C25H27ClN6O2/c1-4-24(33)29-18-6-5-7-20(13-18)34-22-14-23(27-16-21(22)26)30-25-17(2)12-19(15-28-25)32-10-8-31(3)9-11-32/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,33)(H,27,28,30)
InChIKeyJYNSFBRERHCHII-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.85
Rot. Bonds7

About N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 58407995) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID58407995
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC NameN-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)ncc2Cl)c1
InChIInChI=1S/C25H27ClN6O2/c1-4-24(33)29-18-6-5-7-20(13-18)34-22-14-23(27-16-21(22)26)30-25-17(2)12-19(15-28-25)32-10-8-31(3)9-11-32/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,33)(H,27,28,30)
InChIKeyJYNSFBRERHCHII-UHFFFAOYSA-N
XLogP4.85
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 159852208
N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 58407985
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
CID 122186141
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 129064146

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide (CID 58407995) is N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)ncc2Cl)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is JYNSFBRERHCHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-4-24(33)29-18-6-5-7-20(13-18)34-22-14-23(27-16-21(22)26)30-25-17(2)12-19(15-28-25)32-10-8-31(3)9-11-32/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,33)(H,27,28,30).
What are the key properties of N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 478.98 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 58407995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).