methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate

C25H30N4O5S — CID 45237219

IUPACmethyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C
InChIInChI=1S/C25H30N4O5S/c1-15-20-22(26-11-10-16-8-9-18(32-2)19(13-16)33-3)27-14-28-23(20)35-21(15)24(30)29-12-6-5-7-17(29)25(31)34-4/h8-9,13-14,17H,5-7,10-12H2,1-4H3,(H,26,27,28)
InChIKeyYXRBDCBWQQRHRL-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.84
Rot. Bonds8

About methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate

methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate (PubChem CID 45237219) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
PubChem CID45237219
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Namemethyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C
InChIInChI=1S/C25H30N4O5S/c1-15-20-22(26-11-10-16-8-9-18(32-2)19(13-16)33-3)27-14-28-23(20)35-21(15)24(30)29-12-6-5-7-17(29)25(31)34-4/h8-9,13-14,17H,5-7,10-12H2,1-4H3,(H,26,27,28)
InChIKeyYXRBDCBWQQRHRL-UHFFFAOYSA-N
XLogP3.84
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate with MolForge

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethylamino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42248244
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45222427
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 42397531
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
[4-(2-methoxyethyl)piperazin-1-yl]-[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 29219263
1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
CID 45165663
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-2-carboxylate
CID 112531529
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
[4-[(2-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 45236756
4-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 138002958
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate (CID 45237219) is methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C.
What is the InChIKey of methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate?
The InChIKey is YXRBDCBWQQRHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-15-20-22(26-11-10-16-8-9-18(32-2)19(13-16)33-3)27-14-28-23(20)35-21(15)24(30)29-12-6-5-7-17(29)25(31)34-4/h8-9,13-14,17H,5-7,10-12H2,1-4H3,(H,26,27,28).
What are the key properties of methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate?
methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45237219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).