(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C24H26ClN7O2 — CID 127039836

IUPAC(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1ccc(/C=N/Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cc1
InChIInChI=1S/C24H26ClN7O2/c1-32(2)13-5-8-22(33)28-18-6-4-7-19(14-18)29-23-21(25)16-26-24(30-23)31-27-15-17-9-11-20(34-3)12-10-17/h4-12,14-16H,13H2,1-3H3,(H,28,33)(H2,26,29,30,31)/b8-5+,27-15+
InChIKeySFIFWQUIDPMVRP-NJBUXCONSA-N
MW479.97 g/mol
LogP4.38
Rot. Bonds10

About (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 127039836) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID127039836
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1ccc(/C=N/Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cc1
InChIInChI=1S/C24H26ClN7O2/c1-32(2)13-5-8-22(33)28-18-6-4-7-19(14-18)29-23-21(25)16-26-24(30-23)31-27-15-17-9-11-20(34-3)12-10-17/h4-12,14-16H,13H2,1-3H3,(H,28,33)(H2,26,29,30,31)/b8-5+,27-15+
InChIKeySFIFWQUIDPMVRP-NJBUXCONSA-N
XLogP4.38
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
CID 175190082
N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123296452
2-anilino-4-[3-[4-[2-anilino-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-5-yl]but-2-enoylamino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 123416923
(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280855
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 130472936
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
CID 163281053
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
(E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 73294507

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 127039836) is (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is COc1ccc(/C=N/Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cc1.
What is the InChIKey of (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SFIFWQUIDPMVRP-NJBUXCONSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-32(2)13-5-8-22(33)28-18-6-4-7-19(14-18)29-23-21(25)16-26-24(30-23)31-27-15-17-9-11-20(34-3)12-10-17/h4-12,14-16H,13H2,1-3H3,(H,28,33)(H2,26,29,30,31)/b8-5+,27-15+.
What are the key properties of (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 479.97 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 127039836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).