[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

C22H27ClN4O2S — CID 5023451

IUPAC[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-16-6-8-26(9-7-16)20-14-19(23)24-22(25-20)30-15-17-2-4-18(5-3-17)21(28)27-10-12-29-13-11-27/h2-5,14,16H,6-13,15H2,1H3
InChIKeyPPZKJCYDBZRVDO-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.13
Rot. Bonds5

About [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 5023451) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
PubChem CID5023451
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-16-6-8-26(9-7-16)20-14-19(23)24-22(25-20)30-15-17-2-4-18(5-3-17)21(28)27-10-12-29-13-11-27/h2-5,14,16H,6-13,15H2,1H3
InChIKeyPPZKJCYDBZRVDO-UHFFFAOYSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42758751
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42754344
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (CID 5023451) is [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is CC1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is PPZKJCYDBZRVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-16-6-8-26(9-7-16)20-14-19(23)24-22(25-20)30-15-17-2-4-18(5-3-17)21(28)27-10-12-29-13-11-27/h2-5,14,16H,6-13,15H2,1H3.
What are the key properties of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 447.00 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 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]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 5023451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).