1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide

C28H32Cl2N6O2 — CID 174102723

IUPAC1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide
SMILESCN(CCO)c1cc(N2CCC(C)(C(N)=O)CC2)nc(C(=C(N)c2ccccc2Cl)c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H32Cl2N6O2/c1-28(27(32)38)11-13-36(14-12-28)23-17-22(35(2)15-16-37)33-26(34-23)24(18-7-9-19(29)10-8-18)25(31)20-5-3-4-6-21(20)30/h3-10,17,37H,11-16,31H2,1-2H3,(H2,32,38)
InChIKeySWNTYAXWOTUCAB-UHFFFAOYSA-N
MW555.51 g/mol
LogP4.18
Rot. Bonds8

About 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide

1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 174102723) has the molecular formula C28H32Cl2N6O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide
PubChem CID174102723
Molecular FormulaC28H32Cl2N6O2
Molecular Weight555.51 g/mol
Exact Mass554.20
IUPAC Name1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide
SMILESCN(CCO)c1cc(N2CCC(C)(C(N)=O)CC2)nc(C(=C(N)c2ccccc2Cl)c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H32Cl2N6O2/c1-28(27(32)38)11-13-36(14-12-28)23-17-22(35(2)15-16-37)33-26(34-23)24(18-7-9-19(29)10-8-18)25(31)20-5-3-4-6-21(20)30/h3-10,17,37H,11-16,31H2,1-2H3,(H2,32,38)
InChIKeySWNTYAXWOTUCAB-UHFFFAOYSA-N
XLogP4.18
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532457
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532480
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532541
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532486
(4-chlorophenyl)-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methanone
CID 110168264
ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387122
3-(2,3-dichlorophenyl)-2-methyl-6-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyridine-4-carboxamide
CID 166933352
3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169147952
1-(4-carbamoyl-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124598
2-(2-chlorophenyl)-4-methyl-6-piperazin-1-ylpyrimidine
CID 82169345

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide (CID 174102723) is 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide is CN(CCO)c1cc(N2CCC(C)(C(N)=O)CC2)nc(C(=C(N)c2ccccc2Cl)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide?
The InChIKey is SWNTYAXWOTUCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O2/c1-28(27(32)38)11-13-36(14-12-28)23-17-22(35(2)15-16-37)33-26(34-23)24(18-7-9-19(29)10-8-18)25(31)20-5-3-4-6-21(20)30/h3-10,17,37H,11-16,31H2,1-2H3,(H2,32,38).
What are the key properties of 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide?
1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)ethenyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 174102723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).