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

C27H31N7O3S — CID 66977796

IUPACethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)OCC)cn4)cc3n2)cc1
InChIInChI=1S/C27H31N7O3S/c1-4-28-20-8-6-18(7-9-20)24-31-22-14-21(38-23(22)25(32-24)34-10-12-36-13-11-34)17-33(3)27-29-15-19(16-30-27)26(35)37-5-2/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3
InChIKeySCNURGBRAXUDER-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.23
Rot. Bonds9

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

ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977796) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID66977796
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Nameethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)OCC)cn4)cc3n2)cc1
InChIInChI=1S/C27H31N7O3S/c1-4-28-20-8-6-18(7-9-20)24-31-22-14-21(38-23(22)25(32-24)34-10-12-36-13-11-34)17-33(3)27-29-15-19(16-30-27)26(35)37-5-2/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3
InChIKeySCNURGBRAXUDER-UHFFFAOYSA-N
XLogP4.23
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
CID 66977696
ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
CID 66977854
4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid
CID 67145629
2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 46841804
2-[[2-(6-ethoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 86682171
N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
CID 147081157
sodium;hydride;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 173472753
ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate
CID 66977876
2-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 66977938
N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 86682195
N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
CID 123778446
2-[[2-[2-fluoro-5-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 87406336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977796) is ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)OCC)cn4)cc3n2)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is SCNURGBRAXUDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-4-28-20-8-6-18(7-9-20)24-31-22-14-21(38-23(22)25(32-24)34-10-12-36-13-11-34)17-33(3)27-29-15-19(16-30-27)26(35)37-5-2/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3.
What are the key properties of ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 533.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(ethylamino)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).