4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine

C23H18BrN7 — CID 150772964

IUPAC4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
SMILESNc1cc(/C=C/c2ccnc(-c3ccnc(N4Cc5ccc(Br)cc5C4)n3)n2)ccn1
InChIInChI=1S/C23H18BrN7/c24-18-3-2-16-13-31(14-17(16)12-18)23-28-10-7-20(30-23)22-27-9-6-19(29-22)4-1-15-5-8-26-21(25)11-15/h1-12H,13-14H2,(H2,25,26)/b4-1+
InChIKeyKAGHHSNVLVQYSI-DAFODLJHSA-N
MW472.35 g/mol
LogP4.36
Rot. Bonds4

About 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine

4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine (PubChem CID 150772964) has the molecular formula C23H18BrN7 and a molecular weight of 472.35 g/mol. Its IUPAC name is 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
PubChem CID150772964
Molecular FormulaC23H18BrN7
Molecular Weight472.35 g/mol
Exact Mass471.08
IUPAC Name4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
SMILESNc1cc(/C=C/c2ccnc(-c3ccnc(N4Cc5ccc(Br)cc5C4)n3)n2)ccn1
InChIInChI=1S/C23H18BrN7/c24-18-3-2-16-13-31(14-17(16)12-18)23-28-10-7-20(30-23)22-27-9-6-19(29-22)4-1-15-5-8-26-21(25)11-15/h1-12H,13-14H2,(H2,25,26)/b4-1+
InChIKeyKAGHHSNVLVQYSI-DAFODLJHSA-N
XLogP4.36
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 151685990
4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 151507460
5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 152579967
4-[(E)-2-[2-[5-(1-methylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 175343477
methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one
CID 159792177
4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline
CID 154603488
5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 164519459
2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine
CID 133471701
2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133471718
[2-(4-aminopyrimidin-2-yl)-1,3-dihydroisoindol-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 162424712
1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole
CID 175737395
2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
CID 167620383

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
The IUPAC name of 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine (CID 150772964) is 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine.
What is the SMILES notation for 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
The canonical SMILES for 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine is Nc1cc(/C=C/c2ccnc(-c3ccnc(N4Cc5ccc(Br)cc5C4)n3)n2)ccn1.
What is the InChIKey of 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
The InChIKey is KAGHHSNVLVQYSI-DAFODLJHSA-N. The full InChI is InChI=1S/C23H18BrN7/c24-18-3-2-16-13-31(14-17(16)12-18)23-28-10-7-20(30-23)22-27-9-6-19(29-22)4-1-15-5-8-26-21(25)11-15/h1-12H,13-14H2,(H2,25,26)/b4-1+.
What are the key properties of 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine has a molecular weight of 472.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine is sourced from PubChem (CID 150772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).