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

C24H30ClFN6O3S — CID 5180475

IUPAC2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H30ClFN6O3S/c1-17-15-31(7-8-32(17)23(34)18-3-2-4-19(26)13-18)21-14-20(25)28-24(29-21)36-16-22(33)27-5-6-30-9-11-35-12-10-30/h2-4,13-14,17H,5-12,15-16H2,1H3,(H,27,33)
InChIKeyIDRDTRFQGGFQGW-UHFFFAOYSA-N
MW537.06 g/mol
LogP2.16
Rot. Bonds8

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

2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 5180475) has the molecular formula C24H30ClFN6O3S and a molecular weight of 537.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID5180475
Molecular FormulaC24H30ClFN6O3S
Molecular Weight537.06 g/mol
Exact Mass536.18
IUPAC Name2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H30ClFN6O3S/c1-17-15-31(7-8-32(17)23(34)18-3-2-4-19(26)13-18)21-14-20(25)28-24(29-21)36-16-22(33)27-5-6-30-9-11-35-12-10-30/h2-4,13-14,17H,5-12,15-16H2,1H3,(H,27,33)
InChIKeyIDRDTRFQGGFQGW-UHFFFAOYSA-N
XLogP2.16
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2-morpholin-4-ylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5243591
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
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
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-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
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-(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-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (CID 5180475) is 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is IDRDTRFQGGFQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O3S/c1-17-15-31(7-8-32(17)23(34)18-3-2-4-19(26)13-18)21-14-20(25)28-24(29-21)36-16-22(33)27-5-6-30-9-11-35-12-10-30/h2-4,13-14,17H,5-12,15-16H2,1H3,(H,27,33).
What are the key properties of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 537.06 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 5180475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).