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

C23H27N5O4S — CID 71511910

IUPACethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4cccc(OC)c4)CC3)c12
InChIInChI=1S/C23H27N5O4S/c1-3-32-22(30)17-14-33-21-19(17)20(25-23(24)26-21)28-11-9-27(10-12-28)18(29)8-7-15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3,(H2,24,25,26)
InChIKeySUYPKBGOFUFCPJ-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71511910) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71511910
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Nameethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4cccc(OC)c4)CC3)c12
InChIInChI=1S/C23H27N5O4S/c1-3-32-22(30)17-14-33-21-19(17)20(25-23(24)26-21)28-11-9-27(10-12-28)18(29)8-7-15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3,(H2,24,25,26)
InChIKeySUYPKBGOFUFCPJ-UHFFFAOYSA-N
XLogP2.74
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 121482073
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 140689873
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205
3-(3-methoxyphenyl)-1-[4-(1-thiophen-2-ylethyl)piperazin-1-yl]propan-1-one
CID 110664593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71511910) is ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4cccc(OC)c4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SUYPKBGOFUFCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-3-32-22(30)17-14-33-21-19(17)20(25-23(24)26-21)28-11-9-27(10-12-28)18(29)8-7-15-5-4-6-16(13-15)31-2/h4-6,13-14H,3,7-12H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 469.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71511910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).