[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H38N6O2S — CID 42829478

IUPAC[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCc1cc(N(C)C2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2S/c1-29-11-9-23(10-12-29)31(3)24-17-22(18-34-4)27-26(28-24)35-19-20-5-7-21(8-6-20)25(33)32-15-13-30(2)14-16-32/h5-8,17,23H,9-16,18-19H2,1-4H3
InChIKeyQESPPXUGUMNSLD-UHFFFAOYSA-N
MW498.70 g/mol
LogP2.83
Rot. Bonds8

About [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42829478) has the molecular formula C26H38N6O2S and a molecular weight of 498.70 g/mol. Its IUPAC name is [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42829478
Molecular FormulaC26H38N6O2S
Molecular Weight498.70 g/mol
Exact Mass498.28
IUPAC Name[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCc1cc(N(C)C2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2S/c1-29-11-9-23(10-12-29)31(3)24-17-22(18-34-4)27-26(28-24)35-19-20-5-7-21(8-6-20)25(33)32-15-13-30(2)14-16-32/h5-8,17,23H,9-16,18-19H2,1-4H3
InChIKeyQESPPXUGUMNSLD-UHFFFAOYSA-N
XLogP2.83
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 83279365
[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254
1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
[3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42766251
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 42829478) is [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is COCc1cc(N(C)C2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.
What is the InChIKey of [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QESPPXUGUMNSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2S/c1-29-11-9-23(10-12-29)31(3)24-17-22(18-34-4)27-26(28-24)35-19-20-5-7-21(8-6-20)25(33)32-15-13-30(2)14-16-32/h5-8,17,23H,9-16,18-19H2,1-4H3.
What are the key properties of [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 498.70 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42829478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).