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

C25H25FN6O3S — CID 66977646

IUPACethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(F)cc4)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C25H25FN6O3S/c1-3-35-24(33)17-13-27-25(28-14-17)31(2)15-19-12-20-21(36-19)23(32-8-10-34-11-9-32)30-22(29-20)16-4-6-18(26)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyHPDQHFFNOGNGRK-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.94
Rot. Bonds7

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

ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977646) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID66977646
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Nameethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(F)cc4)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C25H25FN6O3S/c1-3-35-24(33)17-13-27-25(28-14-17)31(2)15-19-12-20-21(36-19)23(32-8-10-34-11-9-32)30-22(29-20)16-4-6-18(26)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyHPDQHFFNOGNGRK-UHFFFAOYSA-N
XLogP3.94
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977646) is ethyl 2-[[2-(4-fluorophenyl)-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-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(F)cc4)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is HPDQHFFNOGNGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-3-35-24(33)17-13-27-25(28-14-17)31(2)15-19-12-20-21(36-19)23(32-8-10-34-11-9-32)30-22(29-20)16-4-6-18(26)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3.
What are the key properties of ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).