ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate

C26H27N7O4S — CID 66977854

IUPACethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc(C(N)=O)c4)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C26H27N7O4S/c1-3-37-25(35)18-13-28-26(29-14-18)32(2)15-19-12-20-21(38-19)24(33-7-9-36-10-8-33)31-23(30-20)17-6-4-5-16(11-17)22(27)34/h4-6,11-14H,3,7-10,15H2,1-2H3,(H2,27,34)
InChIKeyXJFCHPBHAATVLP-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977854) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID66977854
Molecular FormulaC26H27N7O4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC Nameethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc(C(N)=O)c4)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C26H27N7O4S/c1-3-37-25(35)18-13-28-26(29-14-18)32(2)15-19-12-20-21(38-19)24(33-7-9-36-10-8-33)31-23(30-20)17-6-4-5-16(11-17)22(27)34/h4-6,11-14H,3,7-10,15H2,1-2H3,(H2,27,34)
InChIKeyXJFCHPBHAATVLP-UHFFFAOYSA-N
XLogP2.90
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977854) is ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cccc(C(N)=O)c4)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is XJFCHPBHAATVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-3-37-25(35)18-13-28-26(29-14-18)32(2)15-19-12-20-21(38-19)24(33-7-9-36-10-8-33)31-23(30-20)17-6-4-5-16(11-17)22(27)34/h4-6,11-14H,3,7-10,15H2,1-2H3,(H2,27,34).
What are the key properties of ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).