methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C20H31N5O2S — CID 133481254

IUPACmethyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)(C)CCN3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H31N5O2S/c1-13-15-17(21-14(2)22-18(15)28-16(13)19(26)27-6)23-20(3,4)7-8-25-11-9-24(5)10-12-25/h7-12H2,1-6H3,(H,21,22,23)
InChIKeyXFHRQHYGSDSFDP-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.92
Rot. Bonds6

About methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133481254) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133481254
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Namemethyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)(C)CCN3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H31N5O2S/c1-13-15-17(21-14(2)22-18(15)28-16(13)19(26)27-6)23-20(3,4)7-8-25-11-9-24(5)10-12-25/h7-12H2,1-6H3,(H,21,22,23)
InChIKeyXFHRQHYGSDSFDP-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133342294
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26454822
ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281784
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55854986

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133481254) is methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(NC(C)(C)CCN3CCN(C)CC3)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XFHRQHYGSDSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-13-15-17(21-14(2)22-18(15)28-16(13)19(26)27-6)23-20(3,4)7-8-25-11-9-24(5)10-12-25/h7-12H2,1-6H3,(H,21,22,23).
What are the key properties of methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).