3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C22H24FN7O2S — CID 68519952

IUPAC3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCN(C)CCCOc1ccc(F)c(Nc2nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n2)c1
InChIInChI=1S/C22H24FN7O2S/c1-30(2)9-3-10-32-13-4-5-15(23)17(12-13)27-22-28-20-14(6-8-25-20)21(29-22)26-16-7-11-33-18(16)19(24)31/h4-8,11-12H,3,9-10H2,1-2H3,(H2,24,31)(H3,25,26,27,28,29)
InChIKeyZAQKUTCNHZVKRL-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.08
Rot. Bonds10

About 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 68519952) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID68519952
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCN(C)CCCOc1ccc(F)c(Nc2nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n2)c1
InChIInChI=1S/C22H24FN7O2S/c1-30(2)9-3-10-32-13-4-5-15(23)17(12-13)27-22-28-20-14(6-8-25-20)21(29-22)26-16-7-11-33-18(16)19(24)31/h4-8,11-12H,3,9-10H2,1-2H3,(H2,24,31)(H3,25,26,27,28,29)
InChIKeyZAQKUTCNHZVKRL-UHFFFAOYSA-N
XLogP4.08
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 68519952) is 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is CN(C)CCCOc1ccc(F)c(Nc2nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n2)c1.
What is the InChIKey of 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is ZAQKUTCNHZVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-30(2)9-3-10-32-13-4-5-15(23)17(12-13)27-22-28-20-14(6-8-25-20)21(29-22)26-16-7-11-33-18(16)19(24)31/h4-8,11-12H,3,9-10H2,1-2H3,(H2,24,31)(H3,25,26,27,28,29).
What are the key properties of 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 68519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).