2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C37H33F3N8O2 — CID 44529363

IUPAC2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H33F3N8O2/c38-27-8-4-9-28(39)33(27)36(49)43-25-7-3-6-24(22-25)35-34(32-10-1-2-17-48(32)46-35)31-13-15-42-37(45-31)44-26-11-12-30(29(40)23-26)41-14-5-16-47-18-20-50-21-19-47/h1-4,6-13,15,17,22-23,41H,5,14,16,18-21H2,(H,43,49)(H,42,44,45)
InChIKeyBQUVZPUMLSHXNL-UHFFFAOYSA-N
MW678.72 g/mol
LogP7.01
Rot. Bonds11

About 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529363) has the molecular formula C37H33F3N8O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529363
Molecular FormulaC37H33F3N8O2
Molecular Weight678.72 g/mol
Exact Mass678.27
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H33F3N8O2/c38-27-8-4-9-28(39)33(27)36(49)43-25-7-3-6-24(22-25)35-34(32-10-1-2-17-48(32)46-35)31-13-15-42-37(45-31)44-26-11-12-30(29(40)23-26)41-14-5-16-47-18-20-50-21-19-47/h1-4,6-13,15,17,22-23,41H,5,14,16,18-21H2,(H,43,49)(H,42,44,45)
InChIKeyBQUVZPUMLSHXNL-UHFFFAOYSA-N
XLogP7.01
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529363) is 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(NCCCN4CCOCC4)c(F)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is BQUVZPUMLSHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N8O2/c38-27-8-4-9-28(39)33(27)36(49)43-25-7-3-6-24(22-25)35-34(32-10-1-2-17-48(32)46-35)31-13-15-42-37(45-31)44-26-11-12-30(29(40)23-26)41-14-5-16-47-18-20-50-21-19-47/h1-4,6-13,15,17,22-23,41H,5,14,16,18-21H2,(H,43,49)(H,42,44,45).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 678.72 g/mol, XLogP of 7.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(3-morpholin-4-ylpropylamino)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).