[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

C28H31ClFN5O2S — CID 5131755

IUPAC[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5F)CC4)n3)cc2)CC(C)O1
InChIInChI=1S/C28H31ClFN5O2S/c1-19-16-35(17-20(2)37-19)27(36)22-9-7-21(8-10-22)18-38-28-31-25(29)15-26(32-28)34-13-11-33(12-14-34)24-6-4-3-5-23(24)30/h3-10,15,19-20H,11-14,16-18H2,1-2H3
InChIKeyYDRCVLRYTWWUKK-UHFFFAOYSA-N
MW556.11 g/mol
LogP5.14
Rot. Bonds6

About [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 5131755) has the molecular formula C28H31ClFN5O2S and a molecular weight of 556.11 g/mol. Its IUPAC name is [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID5131755
Molecular FormulaC28H31ClFN5O2S
Molecular Weight556.11 g/mol
Exact Mass555.19
IUPAC Name[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5F)CC4)n3)cc2)CC(C)O1
InChIInChI=1S/C28H31ClFN5O2S/c1-19-16-35(17-20(2)37-19)27(36)22-9-7-21(8-10-22)18-38-28-31-25(29)15-26(32-28)34-13-11-33(12-14-34)24-6-4-3-5-23(24)30/h3-10,15,19-20H,11-14,16-18H2,1-2H3
InChIKeyYDRCVLRYTWWUKK-UHFFFAOYSA-N
XLogP5.14
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone with MolForge

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Related Compounds

[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
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
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 5131755) is [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5F)CC4)n3)cc2)CC(C)O1.
What is the InChIKey of [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is YDRCVLRYTWWUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2S/c1-19-16-35(17-20(2)37-19)27(36)22-9-7-21(8-10-22)18-38-28-31-25(29)15-26(32-28)34-13-11-33(12-14-34)24-6-4-3-5-23(24)30/h3-10,15,19-20H,11-14,16-18H2,1-2H3.
What are the key properties of [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 556.11 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 5131755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).