4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C24H32ClN5OS — CID 3902398

IUPAC4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCCN4CCCC4)cc3)n2)CC1
InChIInChI=1S/C24H32ClN5OS/c1-18-8-13-30(14-9-18)22-16-21(25)27-24(28-22)32-17-19-4-6-20(7-5-19)23(31)26-10-15-29-11-2-3-12-29/h4-7,16,18H,2-3,8-15,17H2,1H3,(H,26,31)
InChIKeyKBWOATDXTIXCKW-UHFFFAOYSA-N
MW474.07 g/mol
LogP4.48
Rot. Bonds8

About 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 3902398) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID3902398
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCCN4CCCC4)cc3)n2)CC1
InChIInChI=1S/C24H32ClN5OS/c1-18-8-13-30(14-9-18)22-16-21(25)27-24(28-22)32-17-19-4-6-20(7-5-19)23(31)26-10-15-29-11-2-3-12-29/h4-7,16,18H,2-3,8-15,17H2,1H3,(H,26,31)
InChIKeyKBWOATDXTIXCKW-UHFFFAOYSA-N
XLogP4.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
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-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 3902398) is 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)NCCN4CCCC4)cc3)n2)CC1.
What is the InChIKey of 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is KBWOATDXTIXCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-18-8-13-30(14-9-18)22-16-21(25)27-24(28-22)32-17-19-4-6-20(7-5-19)23(31)26-10-15-29-11-2-3-12-29/h4-7,16,18H,2-3,8-15,17H2,1H3,(H,26,31).
What are the key properties of 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 474.07 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 3902398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).