[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C38H41ClN6OS — CID 5131616

IUPAC[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCN(CC=Cc4ccccc4)CC3)n2)cc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C38H41ClN6OS/c39-35-29-36(44-25-21-42(22-26-44)19-7-13-31-9-3-1-4-10-31)41-38(40-35)47-30-33-15-17-34(18-16-33)37(46)45-27-23-43(24-28-45)20-8-14-32-11-5-2-6-12-32/h1-18,29H,19-28,30H2
InChIKeyHSTQIAVXVQIGLF-UHFFFAOYSA-N
MW665.31 g/mol
LogP6.73
Rot. Bonds11

About [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 5131616) has the molecular formula C38H41ClN6OS and a molecular weight of 665.31 g/mol. Its IUPAC name is [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID5131616
Molecular FormulaC38H41ClN6OS
Molecular Weight665.31 g/mol
Exact Mass664.28
IUPAC Name[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCN(CC=Cc4ccccc4)CC3)n2)cc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C38H41ClN6OS/c39-35-29-36(44-25-21-42(22-26-44)19-7-13-31-9-3-1-4-10-31)41-38(40-35)47-30-33-15-17-34(18-16-33)37(46)45-27-23-43(24-28-45)20-8-14-32-11-5-2-6-12-32/h1-18,29H,19-28,30H2
InChIKeyHSTQIAVXVQIGLF-UHFFFAOYSA-N
XLogP6.73
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.31
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42754344
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42765106
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
2-[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 1055587
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 1055580

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 5131616) is [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is O=C(c1ccc(CSc2nc(Cl)cc(N3CCN(CC=Cc4ccccc4)CC3)n2)cc1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is HSTQIAVXVQIGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN6OS/c39-35-29-36(44-25-21-42(22-26-44)19-7-13-31-9-3-1-4-10-31)41-38(40-35)47-30-33-15-17-34(18-16-33)37(46)45-27-23-43(24-28-45)20-8-14-32-11-5-2-6-12-32/h1-18,29H,19-28,30H2.
What are the key properties of [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 665.31 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5131616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).