2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

C20H33ClN6O2S — CID 42754109

IUPAC2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN1CCC(N(C)c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1
InChIInChI=1S/C20H33ClN6O2S/c1-25-8-4-16(5-9-25)26(2)18-14-17(21)23-20(24-18)30-15-19(28)22-6-3-7-27-10-12-29-13-11-27/h14,16H,3-13,15H2,1-2H3,(H,22,28)
InChIKeyDJQDHPYXTDGKDE-UHFFFAOYSA-N
MW457.04 g/mol
LogP1.59
Rot. Bonds9

About 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 42754109) has the molecular formula C20H33ClN6O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID42754109
Molecular FormulaC20H33ClN6O2S
Molecular Weight457.04 g/mol
Exact Mass456.21
IUPAC Name2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN1CCC(N(C)c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1
InChIInChI=1S/C20H33ClN6O2S/c1-25-8-4-16(5-9-25)26(2)18-14-17(21)23-20(24-18)30-15-19(28)22-6-3-7-27-10-12-29-13-11-27/h14,16H,3-13,15H2,1-2H3,(H,22,28)
InChIKeyDJQDHPYXTDGKDE-UHFFFAOYSA-N
XLogP1.59
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5202723
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42754113
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 42754109) is 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is CN1CCC(N(C)c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is DJQDHPYXTDGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN6O2S/c1-25-8-4-16(5-9-25)26(2)18-14-17(21)23-20(24-18)30-15-19(28)22-6-3-7-27-10-12-29-13-11-27/h14,16H,3-13,15H2,1-2H3,(H,22,28).
What are the key properties of 2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 457.04 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 42754109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).