4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C25H34ClN7O3S — CID 4286423

IUPAC4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCCC4)n3)CC2C)cc1
InChIInChI=1S/C25H34ClN7O3S/c1-18-16-32(13-14-33(18)25(35)28-19-5-7-20(36-2)8-6-19)22-15-21(26)29-24(30-22)37-17-23(34)27-9-12-31-10-3-4-11-31/h5-8,15,18H,3-4,9-14,16-17H2,1-2H3,(H,27,34)(H,28,35)
InChIKeyMMIUBIFABRFAIV-UHFFFAOYSA-N
MW548.11 g/mol
LogP3.19
Rot. Bonds9

About 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 4286423) has the molecular formula C25H34ClN7O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID4286423
Molecular FormulaC25H34ClN7O3S
Molecular Weight548.11 g/mol
Exact Mass547.21
IUPAC Name4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCCC4)n3)CC2C)cc1
InChIInChI=1S/C25H34ClN7O3S/c1-18-16-32(13-14-33(18)25(35)28-19-5-7-20(36-2)8-6-19)22-15-21(26)29-24(30-22)37-17-23(34)27-9-12-31-10-3-4-11-31/h5-8,15,18H,3-4,9-14,16-17H2,1-2H3,(H,27,34)(H,28,35)
InChIKeyMMIUBIFABRFAIV-UHFFFAOYSA-N
XLogP3.19
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761592
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
4-[6-chloro-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5243591
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 4286423) is 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCCC4)n3)CC2C)cc1.
What is the InChIKey of 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is MMIUBIFABRFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3S/c1-18-16-32(13-14-33(18)25(35)28-19-5-7-20(36-2)8-6-19)22-15-21(26)29-24(30-22)37-17-23(34)27-9-12-31-10-3-4-11-31/h5-8,15,18H,3-4,9-14,16-17H2,1-2H3,(H,27,34)(H,28,35).
What are the key properties of 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 4286423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).