2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C23H29ClN6O2S — CID 3643869

IUPAC2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CCN1C(=O)C1CCCC1
InChIInChI=1S/C23H29ClN6O2S/c1-16-14-29(9-10-30(16)22(32)18-6-2-3-7-18)20-11-19(24)27-23(28-20)33-15-21(31)26-13-17-5-4-8-25-12-17/h4-5,8,11-12,16,18H,2-3,6-7,9-10,13-15H2,1H3,(H,26,31)
InChIKeyJHOIITMPURGFJJ-UHFFFAOYSA-N
MW489.05 g/mol
LogP3.16
Rot. Bonds7

About 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 3643869) has the molecular formula C23H29ClN6O2S and a molecular weight of 489.05 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID3643869
Molecular FormulaC23H29ClN6O2S
Molecular Weight489.05 g/mol
Exact Mass488.18
IUPAC Name2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CCN1C(=O)C1CCCC1
InChIInChI=1S/C23H29ClN6O2S/c1-16-14-29(9-10-30(16)22(32)18-6-2-3-7-18)20-11-19(24)27-23(28-20)33-15-21(31)26-13-17-5-4-8-25-12-17/h4-5,8,11-12,16,18H,2-3,6-7,9-10,13-15H2,1H3,(H,26,31)
InChIKeyJHOIITMPURGFJJ-UHFFFAOYSA-N
XLogP3.16
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide 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

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 4579309
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 5205102
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 3643869) is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CCN1C(=O)C1CCCC1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is JHOIITMPURGFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2S/c1-16-14-29(9-10-30(16)22(32)18-6-2-3-7-18)20-11-19(24)27-23(28-20)33-15-21(31)26-13-17-5-4-8-25-12-17/h4-5,8,11-12,16,18H,2-3,6-7,9-10,13-15H2,1H3,(H,26,31).
What are the key properties of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 489.05 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 3643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).