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

C25H26FN7O3S — CID 66977614

IUPACethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(N)cc4F)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C25H26FN7O3S/c1-3-36-24(34)15-12-28-25(29-13-15)32(2)14-17-11-20-21(37-17)23(33-6-8-35-9-7-33)31-22(30-20)18-5-4-16(27)10-19(18)26/h4-5,10-13H,3,6-9,14,27H2,1-2H3
InChIKeyZZUCPINQQKATQE-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.52
Rot. Bonds7

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

ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977614) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID66977614
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Nameethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(N)cc4F)nc(N4CCOCC4)c3s2)nc1
InChIInChI=1S/C25H26FN7O3S/c1-3-36-24(34)15-12-28-25(29-13-15)32(2)14-17-11-20-21(37-17)23(33-6-8-35-9-7-33)31-22(30-20)18-5-4-16(27)10-19(18)26/h4-5,10-13H,3,6-9,14,27H2,1-2H3
InChIKeyZZUCPINQQKATQE-UHFFFAOYSA-N
XLogP3.52
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977614) is ethyl 2-[[2-(4-amino-2-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-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4ccc(N)cc4F)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is ZZUCPINQQKATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-3-36-24(34)15-12-28-25(29-13-15)32(2)14-17-11-20-21(37-17)23(33-6-8-35-9-7-33)31-22(30-20)18-5-4-16(27)10-19(18)26/h4-5,10-13H,3,6-9,14,27H2,1-2H3.
What are the key properties of ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-amino-2-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).