N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide

C29H29BrClN7O2 — CID 175190082

IUPACN-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(N)=O.O=C(Nc1cccc(Nc2ncc(Cl)c(Nc3cccc(Br)c3)n2)c1)c1ccccc1
InChIInChI=1S/C23H17BrClN5O.C6H12N2O/c24-16-8-4-9-17(12-16)27-21-20(25)14-26-23(30-21)29-19-11-5-10-18(13-19)28-22(31)15-6-2-1-3-7-15;1-8(2)5-3-4-6(7)9/h1-14H,(H,28,31)(H2,26,27,29,30);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+
InChIKeyFNLXKXLPZRUODX-SCBDLNNBSA-N
MW622.96 g/mol
LogP6.22
Rot. Bonds9

About N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide

N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide (PubChem CID 175190082) has the molecular formula C29H29BrClN7O2 and a molecular weight of 622.96 g/mol. Its IUPAC name is N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
PubChem CID175190082
Molecular FormulaC29H29BrClN7O2
Molecular Weight622.96 g/mol
Exact Mass621.13
IUPAC NameN-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(N)=O.O=C(Nc1cccc(Nc2ncc(Cl)c(Nc3cccc(Br)c3)n2)c1)c1ccccc1
InChIInChI=1S/C23H17BrClN5O.C6H12N2O/c24-16-8-4-9-17(12-16)27-21-20(25)14-26-23(30-21)29-19-11-5-10-18(13-19)28-22(31)15-6-2-1-3-7-15;1-8(2)5-3-4-6(7)9/h1-14H,(H,28,31)(H2,26,27,29,30);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+
InChIKeyFNLXKXLPZRUODX-SCBDLNNBSA-N
XLogP6.22
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.96
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
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
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164610605
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide (CID 175190082) is N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(N)=O.O=C(Nc1cccc(Nc2ncc(Cl)c(Nc3cccc(Br)c3)n2)c1)c1ccccc1.
What is the InChIKey of N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide?
The InChIKey is FNLXKXLPZRUODX-SCBDLNNBSA-N. The full InChI is InChI=1S/C23H17BrClN5O.C6H12N2O/c24-16-8-4-9-17(12-16)27-21-20(25)14-26-23(30-21)29-19-11-5-10-18(13-19)28-22(31)15-6-2-1-3-7-15;1-8(2)5-3-4-6(7)9/h1-14H,(H,28,31)(H2,26,27,29,30);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+.
What are the key properties of N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide?
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide has a molecular weight of 622.96 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 175190082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).