N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H25FN4O4S — CID 55450336

IUPACN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sc2nc(COC)nc(OC)c2c1C
InChIInChI=1S/C22H25FN4O4S/c1-5-27(11-17(28)24-10-14-6-8-15(23)9-7-14)22(29)19-13(2)18-20(31-4)25-16(12-30-3)26-21(18)32-19/h6-9H,5,10-12H2,1-4H3,(H,24,28)
InChIKeyNQLZVZYZMQEWLA-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.07
Rot. Bonds9

About N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55450336) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55450336
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sc2nc(COC)nc(OC)c2c1C
InChIInChI=1S/C22H25FN4O4S/c1-5-27(11-17(28)24-10-14-6-8-15(23)9-7-14)22(29)19-13(2)18-20(31-4)25-16(12-30-3)26-21(18)32-19/h6-9H,5,10-12H2,1-4H3,(H,24,28)
InChIKeyNQLZVZYZMQEWLA-UHFFFAOYSA-N
XLogP3.07
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 55450336) is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sc2nc(COC)nc(OC)c2c1C.
What is the InChIKey of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NQLZVZYZMQEWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-5-27(11-17(28)24-10-14-6-8-15(23)9-7-14)22(29)19-13(2)18-20(31-4)25-16(12-30-3)26-21(18)32-19/h6-9H,5,10-12H2,1-4H3,(H,24,28).
What are the key properties of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55450336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).