[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H35N5OS — CID 93146254

IUPAC[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H35N5OS/c1-4-22-17-23(30-12-6-5-7-19(30)2)27-25(26-22)32-18-20-8-10-21(11-9-20)24(31)29-15-13-28(3)14-16-29/h8-11,17,19H,4-7,12-16,18H2,1-3H3/t19-/m0/s1
InChIKeyKEDDPXYCKRYBSX-IBGZPJMESA-N
MW453.66 g/mol
LogP4.10
Rot. Bonds6

About [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 93146254) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID93146254
Molecular FormulaC25H35N5OS
Molecular Weight453.66 g/mol
Exact Mass453.26
IUPAC Name[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H35N5OS/c1-4-22-17-23(30-12-6-5-7-19(30)2)27-25(26-22)32-18-20-8-10-21(11-9-20)24(31)29-15-13-28(3)14-16-29/h8-11,17,19H,4-7,12-16,18H2,1-3H3/t19-/m0/s1
InChIKeyKEDDPXYCKRYBSX-IBGZPJMESA-N
XLogP4.10
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 129422640
4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823797
[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 42829478
1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 83279365
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42826626
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090

Frequently Asked Questions

What is the IUPAC name of [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 93146254) is [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.
What is the InChIKey of [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KEDDPXYCKRYBSX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5OS/c1-4-22-17-23(30-12-6-5-7-19(30)2)27-25(26-22)32-18-20-8-10-21(11-9-20)24(31)29-15-13-28(3)14-16-29/h8-11,17,19H,4-7,12-16,18H2,1-3H3/t19-/m0/s1.
What are the key properties of [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 453.66 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 93146254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).