2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C23H32ClN5OS — CID 42754113

IUPAC2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1nc(Cl)cc(N(C)C2CCN(C)CC2)n1
InChIInChI=1S/C23H32ClN5OS/c1-17(9-10-18-7-5-4-6-8-18)25-22(30)16-31-23-26-20(24)15-21(27-23)29(3)19-11-13-28(2)14-12-19/h4-8,15,17,19H,9-14,16H2,1-3H3,(H,25,30)
InChIKeyMQIKHBOXEVAFTB-UHFFFAOYSA-N
MW462.06 g/mol
LogP3.89
Rot. Bonds9

About 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 42754113) has the molecular formula C23H32ClN5OS and a molecular weight of 462.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
PubChem CID42754113
Molecular FormulaC23H32ClN5OS
Molecular Weight462.06 g/mol
Exact Mass461.20
IUPAC Name2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1nc(Cl)cc(N(C)C2CCN(C)CC2)n1
InChIInChI=1S/C23H32ClN5OS/c1-17(9-10-18-7-5-4-6-8-18)25-22(30)16-31-23-26-20(24)15-21(27-23)29(3)19-11-13-28(2)14-12-19/h4-8,15,17,19H,9-14,16H2,1-3H3,(H,25,30)
InChIKeyMQIKHBOXEVAFTB-UHFFFAOYSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7351315
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4265319
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4005524
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
CID 3983689
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7426941

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 42754113) is 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1nc(Cl)cc(N(C)C2CCN(C)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is MQIKHBOXEVAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5OS/c1-17(9-10-18-7-5-4-6-8-18)25-22(30)16-31-23-26-20(24)15-21(27-23)29(3)19-11-13-28(2)14-12-19/h4-8,15,17,19H,9-14,16H2,1-3H3,(H,25,30).
What are the key properties of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 462.06 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 42754113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).