(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C26H25BrN6O — CID 130472936

IUPAC(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C26H25BrN6O/c1-33(2)15-7-12-24(34)30-22-10-5-6-11-23(22)31-26-28-17-21(27)25(32-26)29-20-14-13-18-8-3-4-9-19(18)16-20/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H2,28,29,31,32)/b12-7+
InChIKeyGRAGQNKVRJEAEK-KPKJPENVSA-N
MW517.43 g/mol
LogP5.94
Rot. Bonds8

About (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 130472936) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID130472936
Molecular FormulaC26H25BrN6O
Molecular Weight517.43 g/mol
Exact Mass516.13
IUPAC Name(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C26H25BrN6O/c1-33(2)15-7-12-24(34)30-22-10-5-6-11-23(22)31-26-28-17-21(27)25(32-26)29-20-14-13-18-8-3-4-9-19(18)16-20/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H2,28,29,31,32)/b12-7+
InChIKeyGRAGQNKVRJEAEK-KPKJPENVSA-N
XLogP5.94
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.94
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-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
CID 139503817
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 140813150
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
(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
N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide
CID 130472923
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
CID 175190082
(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 140813155
(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 121371233

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 130472936) is (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccccc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2)n1.
What is the InChIKey of (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GRAGQNKVRJEAEK-KPKJPENVSA-N. The full InChI is InChI=1S/C26H25BrN6O/c1-33(2)15-7-12-24(34)30-22-10-5-6-11-23(22)31-26-28-17-21(27)25(32-26)29-20-14-13-18-8-3-4-9-19(18)16-20/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H2,28,29,31,32)/b12-7+.
What are the key properties of (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 517.43 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[5-bromo-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 130472936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).