4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C35H33N7O2 — CID 155535959

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1
InChIInChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+
InChIKeyYYHURGHJHGISNF-KPKJPENVSA-N
MW583.70 g/mol
LogP6.94
Rot. Bonds11

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 155535959) has the molecular formula C35H33N7O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID155535959
Molecular FormulaC35H33N7O2
Molecular Weight583.70 g/mol
Exact Mass583.27
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1
InChIInChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+
InChIKeyYYHURGHJHGISNF-KPKJPENVSA-N
XLogP6.94
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 56.94
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

4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 42602132
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-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 91235672
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123303314
N-[3-[[5-chloro-6-(2,3-dihydro-1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154592089
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
CID 134574448
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 155535959) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is YYHURGHJHGISNF-KPKJPENVSA-N. The full InChI is InChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 155535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).