N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide

C25H25FN4O2S — CID 150413254

IUPACN-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide
SMILESCCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)ccc1NC=O
InChIInChI=1S/C25H25FN4O2S/c1-4-32-23-10-17(5-6-21(23)30-14-31)22-12-24(29-13-28-22)27-8-7-19-16(3)33-25-15(2)9-18(26)11-20(19)25/h5-6,9-14H,4,7-8H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyHGFPPDYAACECQD-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.74
Rot. Bonds9

About N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide

N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide (PubChem CID 150413254) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide
PubChem CID150413254
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide
SMILESCCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)ccc1NC=O
InChIInChI=1S/C25H25FN4O2S/c1-4-32-23-10-17(5-6-21(23)30-14-31)22-12-24(29-13-28-22)27-8-7-19-16(3)33-25-15(2)9-18(26)11-20(19)25/h5-6,9-14H,4,7-8H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyHGFPPDYAACECQD-UHFFFAOYSA-N
XLogP5.74
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide?
The IUPAC name of N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide (CID 150413254) is N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide.
What is the SMILES notation for N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide?
The canonical SMILES for N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide is CCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)ccc1NC=O.
What is the InChIKey of N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide?
The InChIKey is HGFPPDYAACECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-4-32-23-10-17(5-6-21(23)30-14-31)22-12-24(29-13-28-22)27-8-7-19-16(3)33-25-15(2)9-18(26)11-20(19)25/h5-6,9-14H,4,7-8H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide?
N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide has a molecular weight of 464.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide is sourced from PubChem (CID 150413254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).