ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

C19H20N6O3S — CID 71511907

IUPACethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCNCC3C(=O)c3ccncc3)c12
InChIInChI=1S/C19H20N6O3S/c1-2-28-18(27)12-10-29-17-14(12)16(23-19(20)24-17)25-8-7-22-9-13(25)15(26)11-3-5-21-6-4-11/h3-6,10,13,22H,2,7-9H2,1H3,(H2,20,23,24)
InChIKeyDUPHXVZGCGQERF-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71511907) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71511907
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCNCC3C(=O)c3ccncc3)c12
InChIInChI=1S/C19H20N6O3S/c1-2-28-18(27)12-10-29-17-14(12)16(23-19(20)24-17)25-8-7-22-9-13(25)15(26)11-3-5-21-6-4-11/h3-6,10,13,22H,2,7-9H2,1H3,(H2,20,23,24)
InChIKeyDUPHXVZGCGQERF-UHFFFAOYSA-N
XLogP1.51
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-yl]-pyridin-4-ylmethanone
CID 67123638
ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065887
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 121482073
ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511910
(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone
CID 66759004
ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 166065154
ethyl 2-[1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465394
ethyl 1-(1,3-thiazole-5-carbonyl)piperazine-2-carboxylate
CID 114031288
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71511907) is ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCNCC3C(=O)c3ccncc3)c12.
What is the InChIKey of ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DUPHXVZGCGQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-2-28-18(27)12-10-29-17-14(12)16(23-19(20)24-17)25-8-7-22-9-13(25)15(26)11-3-5-21-6-4-11/h3-6,10,13,22H,2,7-9H2,1H3,(H2,20,23,24).
What are the key properties of ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71511907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).