N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C29H35ClN6OS — CID 3465247

IUPACN-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)n2)CC1
InChIInChI=1S/C29H35ClN6OS/c1-34-15-17-36(18-16-34)27-19-26(30)32-29(33-27)38-21-23-7-9-24(10-8-23)28(37)31-25-11-13-35(14-12-25)20-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20-21H2,1H3,(H,31,37)
InChIKeyFTNRBPRYRAUDAI-UHFFFAOYSA-N
MW551.16 g/mol
LogP4.57
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 3465247) has the molecular formula C29H35ClN6OS and a molecular weight of 551.16 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
PubChem CID3465247
Molecular FormulaC29H35ClN6OS
Molecular Weight551.16 g/mol
Exact Mass550.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)n2)CC1
InChIInChI=1S/C29H35ClN6OS/c1-34-15-17-36(18-16-34)27-19-26(30)32-29(33-27)38-21-23-7-9-24(10-8-23)28(37)31-25-11-13-35(14-12-25)20-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20-21H2,1H3,(H,31,37)
InChIKeyFTNRBPRYRAUDAI-UHFFFAOYSA-N
XLogP4.57
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.16
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 1055580
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 3465247) is N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is CN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)n2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is FTNRBPRYRAUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6OS/c1-34-15-17-36(18-16-34)27-19-26(30)32-29(33-27)38-21-23-7-9-24(10-8-23)28(37)31-25-11-13-35(14-12-25)20-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20-21H2,1H3,(H,31,37).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 551.16 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 3465247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).