1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

C30H33ClFN5O2S — CID 3267684

IUPAC1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H33ClFN5O2S/c1-21-19-36(14-15-37(21)29(39)24-8-5-9-25(32)17-24)27-18-26(31)33-30(34-27)40-20-28(38)35-12-10-23(11-13-35)16-22-6-3-2-4-7-22/h2-9,17-18,21,23H,10-16,19-20H2,1H3
InChIKeyAWTIVTPTHJSVSS-UHFFFAOYSA-N
MW582.15 g/mol
LogP5.19
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (PubChem CID 3267684) has the molecular formula C30H33ClFN5O2S and a molecular weight of 582.15 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
PubChem CID3267684
Molecular FormulaC30H33ClFN5O2S
Molecular Weight582.15 g/mol
Exact Mass581.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H33ClFN5O2S/c1-21-19-36(14-15-37(21)29(39)24-8-5-9-25(32)17-24)27-18-26(31)33-30(34-27)40-20-28(38)35-12-10-23(11-13-35)16-22-6-3-2-4-7-22/h2-9,17-18,21,23H,10-16,19-20H2,1H3
InChIKeyAWTIVTPTHJSVSS-UHFFFAOYSA-N
XLogP5.19
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 4242474
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 98250649
4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 42662762
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42662765
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 4292008

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone (CID 3267684) is 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?
The InChIKey is AWTIVTPTHJSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2S/c1-21-19-36(14-15-37(21)29(39)24-8-5-9-25(32)17-24)27-18-26(31)33-30(34-27)40-20-28(38)35-12-10-23(11-13-35)16-22-6-3-2-4-7-22/h2-9,17-18,21,23H,10-16,19-20H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone has a molecular weight of 582.15 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 3267684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).