2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide

C33H33ClFN5O2S — CID 3643337

IUPAC2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C33H33ClFN5O2S/c1-23-21-39(18-19-40(23)32(42)26-12-14-27(35)15-13-26)30-20-29(34)37-33(38-30)43-22-31(41)36-17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,23,28H,16-19,21-22H2,1H3,(H,36,41)
InChIKeyWHDMNNNYUSOJCQ-UHFFFAOYSA-N
MW618.18 g/mol
LogP6.05
Rot. Bonds10

About 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide

2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide (PubChem CID 3643337) has the molecular formula C33H33ClFN5O2S and a molecular weight of 618.18 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
PubChem CID3643337
Molecular FormulaC33H33ClFN5O2S
Molecular Weight618.18 g/mol
Exact Mass617.20
IUPAC Name2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C33H33ClFN5O2S/c1-23-21-39(18-19-40(23)32(42)26-12-14-27(35)15-13-26)30-20-29(34)37-33(38-30)43-22-31(41)36-17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,23,28H,16-19,21-22H2,1H3,(H,36,41)
InChIKeyWHDMNNNYUSOJCQ-UHFFFAOYSA-N
XLogP6.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.18
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 4297192
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3970028
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-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide (CID 3643337) is 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide?
The InChIKey is WHDMNNNYUSOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O2S/c1-23-21-39(18-19-40(23)32(42)26-12-14-27(35)15-13-26)30-20-29(34)37-33(38-30)43-22-31(41)36-17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20,23,28H,16-19,21-22H2,1H3,(H,36,41).
What are the key properties of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide?
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 618.18 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 3643337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).