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

C23H37ClN6O3S — CID 3892046

IUPAC2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1C
InChIInChI=1S/C23H37ClN6O3S/c1-17(2)13-22(32)30-8-7-29(15-18(30)3)20-14-19(24)26-23(27-20)34-16-21(31)25-5-4-6-28-9-11-33-12-10-28/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,31)
InChIKeyVGAFUYGTIUSTBL-UHFFFAOYSA-N
MW513.11 g/mol
LogP2.14
Rot. Bonds10

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

2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 3892046) has the molecular formula C23H37ClN6O3S and a molecular weight of 513.11 g/mol. Its IUPAC name is 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID3892046
Molecular FormulaC23H37ClN6O3S
Molecular Weight513.11 g/mol
Exact Mass512.23
IUPAC Name2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1C
InChIInChI=1S/C23H37ClN6O3S/c1-17(2)13-22(32)30-8-7-29(15-18(30)3)20-14-19(24)26-23(27-20)34-16-21(31)25-5-4-6-28-9-11-33-12-10-28/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,31)
InChIKeyVGAFUYGTIUSTBL-UHFFFAOYSA-N
XLogP2.14
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.11
LogP ≤ 52.14
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-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
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
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-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
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-(2-morpholin-4-ylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5243591
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 3892046) is 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is CC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCOCC3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is VGAFUYGTIUSTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN6O3S/c1-17(2)13-22(32)30-8-7-29(15-18(30)3)20-14-19(24)26-23(27-20)34-16-21(31)25-5-4-6-28-9-11-33-12-10-28/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,31).
What are the key properties of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 513.11 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 3892046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).