4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

C26H36ClN7O3S — CID 42761661

IUPAC4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCOCC4)n3)CC2C)c1
InChIInChI=1S/C26H36ClN7O3S/c1-19-5-3-6-21(15-19)29-26(36)34-10-9-33(17-20(34)2)23-16-22(27)30-25(31-23)38-18-24(35)28-7-4-8-32-11-13-37-14-12-32/h3,5-6,15-16,20H,4,7-14,17-18H2,1-2H3,(H,28,35)(H,29,36)
InChIKeySNALNLWJEBDFQB-UHFFFAOYSA-N
MW562.14 g/mol
LogP3.11
Rot. Bonds9

About 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42761661) has the molecular formula C26H36ClN7O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42761661
Molecular FormulaC26H36ClN7O3S
Molecular Weight562.14 g/mol
Exact Mass561.23
IUPAC Name4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCOCC4)n3)CC2C)c1
InChIInChI=1S/C26H36ClN7O3S/c1-19-5-3-6-21(15-19)29-26(36)34-10-9-33(17-20(34)2)23-16-22(27)30-25(31-23)38-18-24(35)28-7-4-8-32-11-13-37-14-12-32/h3,5-6,15-16,20H,4,7-14,17-18H2,1-2H3,(H,28,35)(H,29,36)
InChIKeySNALNLWJEBDFQB-UHFFFAOYSA-N
XLogP3.11
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.14
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
4-[6-chloro-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5243591
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761639
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-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
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-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
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 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42761661) is 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCOCC4)n3)CC2C)c1.
What is the InChIKey of 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is SNALNLWJEBDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O3S/c1-19-5-3-6-21(15-19)29-26(36)34-10-9-33(17-20(34)2)23-16-22(27)30-25(31-23)38-18-24(35)28-7-4-8-32-11-13-37-14-12-32/h3,5-6,15-16,20H,4,7-14,17-18H2,1-2H3,(H,28,35)(H,29,36).
What are the key properties of 4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 562.14 g/mol, XLogP of 3.11, 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-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42761661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).