(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide

C27H27BrN6O — CID 140813150

IUPAC(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1cc(NC(=O)/C=C/CN(C)C)cc(Nc2nccc(Nc3cc(Br)c4ccccc4c3)n2)c1
InChIInChI=1S/C27H27BrN6O/c1-18-13-20(31-26(35)9-6-12-34(2)3)16-21(14-18)32-27-29-11-10-25(33-27)30-22-15-19-7-4-5-8-23(19)24(28)17-22/h4-11,13-17H,12H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+
InChIKeyWNDFDQHTXPMGQN-RMKNXTFCSA-N
MW531.46 g/mol
LogP6.24
Rot. Bonds8

About (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 140813150) has the molecular formula C27H27BrN6O and a molecular weight of 531.46 g/mol. Its IUPAC name is (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID140813150
Molecular FormulaC27H27BrN6O
Molecular Weight531.46 g/mol
Exact Mass530.14
IUPAC Name(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1cc(NC(=O)/C=C/CN(C)C)cc(Nc2nccc(Nc3cc(Br)c4ccccc4c3)n2)c1
InChIInChI=1S/C27H27BrN6O/c1-18-13-20(31-26(35)9-6-12-34(2)3)16-21(14-18)32-27-29-11-10-25(33-27)30-22-15-19-7-4-5-8-23(19)24(28)17-22/h4-11,13-17H,12H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+
InChIKeyWNDFDQHTXPMGQN-RMKNXTFCSA-N
XLogP6.24
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 140813155
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 130472936
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086853
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
3-[4-(dimethylamino)but-2-enoylamino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 76516570
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide (CID 140813150) is (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide is Cc1cc(NC(=O)/C=C/CN(C)C)cc(Nc2nccc(Nc3cc(Br)c4ccccc4c3)n2)c1.
What is the InChIKey of (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is WNDFDQHTXPMGQN-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H27BrN6O/c1-18-13-20(31-26(35)9-6-12-34(2)3)16-21(14-18)32-27-29-11-10-25(33-27)30-22-15-19-7-4-5-8-23(19)24(28)17-22/h4-11,13-17H,12H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+.
What are the key properties of (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 531.46 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 140813150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).