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

C27H28N8O — CID 151507460

IUPAC4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
SMILESCN(C)CCOc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccnc(N)c4)n3)n1)C2
InChIInChI=1S/C27H28N8O/c1-34(2)13-14-36-23-6-4-20-17-35(18-21(20)16-23)27-31-12-9-24(33-27)26-30-11-8-22(32-26)5-3-19-7-10-29-25(28)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,28,29)/b5-3+
InChIKeyPRSRKMSJMBWCPD-HWKANZROSA-N
MW480.58 g/mol
LogP3.54
Rot. Bonds8

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

4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine (PubChem CID 151507460) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
PubChem CID151507460
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
SMILESCN(C)CCOc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccnc(N)c4)n3)n1)C2
InChIInChI=1S/C27H28N8O/c1-34(2)13-14-36-23-6-4-20-17-35(18-21(20)16-23)27-31-12-9-24(33-27)26-30-11-8-22(32-26)5-3-19-7-10-29-25(28)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,28,29)/b5-3+
InChIKeyPRSRKMSJMBWCPD-HWKANZROSA-N
XLogP3.54
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine (CID 151507460) is 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine is CN(C)CCOc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccnc(N)c4)n3)n1)C2.
What is the InChIKey of 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
The InChIKey is PRSRKMSJMBWCPD-HWKANZROSA-N. The full InChI is InChI=1S/C27H28N8O/c1-34(2)13-14-36-23-6-4-20-17-35(18-21(20)16-23)27-31-12-9-24(33-27)26-30-11-8-22(32-26)5-3-19-7-10-29-25(28)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,28,29)/b5-3+.
What are the key properties of 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine?
4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine has a molecular weight of 480.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine is sourced from PubChem (CID 151507460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).