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

C24H29N5O4S — CID 121482073

IUPACethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4ccc(OC)cc4)C(C)C3)c12
InChIInChI=1S/C24H29N5O4S/c1-4-33-23(31)18-14-34-22-20(18)21(26-24(25)27-22)28-11-12-29(15(2)13-28)19(30)10-7-16-5-8-17(32-3)9-6-16/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,25,26,27)
InChIKeyUATMQOYOSHHUTQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.13
Rot. Bonds7

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

ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 121482073) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID121482073
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Nameethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4ccc(OC)cc4)C(C)C3)c12
InChIInChI=1S/C24H29N5O4S/c1-4-33-23(31)18-14-34-22-20(18)21(26-24(25)27-22)28-11-12-29(15(2)13-28)19(30)10-7-16-5-8-17(32-3)9-6-16/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,25,26,27)
InChIKeyUATMQOYOSHHUTQ-UHFFFAOYSA-N
XLogP3.13
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511910
1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70772439
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511907
1-(2,4-dimethylpiperazin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 110707794
ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838
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
ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065887
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 121482073) is ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCc4ccc(OC)cc4)C(C)C3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UATMQOYOSHHUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-4-33-23(31)18-14-34-22-20(18)21(26-24(25)27-22)28-11-12-29(15(2)13-28)19(30)10-7-16-5-8-17(32-3)9-6-16/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,25,26,27).
What are the key properties of ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.13, 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-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 121482073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).