2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C23H30ClN5O2S — CID 4018376

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCc3ccccc3)n2)CC1C
InChIInChI=1S/C23H30ClN5O2S/c1-16(9-10-19-7-5-4-6-8-19)25-22(31)15-32-23-26-20(24)13-21(27-23)28-11-12-29(18(3)30)17(2)14-28/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,25,31)
InChIKeyKOMXFONIDBMWCT-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.42
Rot. Bonds8

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 4018376) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
PubChem CID4018376
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCc3ccccc3)n2)CC1C
InChIInChI=1S/C23H30ClN5O2S/c1-16(9-10-19-7-5-4-6-8-19)25-22(31)15-32-23-26-20(24)13-21(27-23)28-11-12-29(18(3)30)17(2)14-28/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,25,31)
InChIKeyKOMXFONIDBMWCT-UHFFFAOYSA-N
XLogP3.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4005524
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 4579309
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 4018376) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCc3ccccc3)n2)CC1C.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is KOMXFONIDBMWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2S/c1-16(9-10-19-7-5-4-6-8-19)25-22(31)15-32-23-26-20(24)13-21(27-23)28-11-12-29(18(3)30)17(2)14-28/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,25,31).
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 476.05 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4018376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).