2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

C33H26F2N8O2 — CID 44528962

IUPAC2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C33H26F2N8O2/c34-25-6-2-7-26(35)29(25)32(44)38-23-5-1-4-21(20-23)31-30(28-8-3-14-37-43(28)41-31)27-13-15-36-33(40-27)39-22-9-11-24(12-10-22)42-16-18-45-19-17-42/h1-15,20H,16-19H2,(H,38,44)(H,36,39,40)
InChIKeyHVFWWFMLISRCTI-UHFFFAOYSA-N
MW604.62 g/mol
LogP5.96
Rot. Bonds7

About 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44528962) has the molecular formula C33H26F2N8O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44528962
Molecular FormulaC33H26F2N8O2
Molecular Weight604.62 g/mol
Exact Mass604.21
IUPAC Name2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C33H26F2N8O2/c34-25-6-2-7-26(35)29(25)32(44)38-23-5-1-4-21(20-23)31-30(28-8-3-14-37-43(28)41-31)27-13-15-36-33(40-27)39-22-9-11-24(12-10-22)42-16-18-45-19-17-42/h1-15,20H,16-19H2,(H,38,44)(H,36,39,40)
InChIKeyHVFWWFMLISRCTI-UHFFFAOYSA-N
XLogP5.96
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44528962) is 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is HVFWWFMLISRCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N8O2/c34-25-6-2-7-26(35)29(25)32(44)38-23-5-1-4-21(20-23)31-30(28-8-3-14-37-43(28)41-31)27-13-15-36-33(40-27)39-22-9-11-24(12-10-22)42-16-18-45-19-17-42/h1-15,20H,16-19H2,(H,38,44)(H,36,39,40).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 604.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).