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

C35H30F2N8O — CID 44529245

IUPAC2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1
InChIInChI=1S/C35H30F2N8O/c1-43-18-20-44(21-19-43)26-13-11-24(12-14-26)40-35-38-16-15-29(41-35)32-30-10-2-3-17-45(30)42-33(32)23-6-4-7-25(22-23)39-34(46)31-27(36)8-5-9-28(31)37/h2-17,22H,18-21H2,1H3,(H,39,46)(H,38,40,41)
InChIKeyBDJMJVCQVXQIKX-UHFFFAOYSA-N
MW616.68 g/mol
LogP6.48
Rot. Bonds7

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

2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529245) has the molecular formula C35H30F2N8O and a molecular weight of 616.68 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529245
Molecular FormulaC35H30F2N8O
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1
InChIInChI=1S/C35H30F2N8O/c1-43-18-20-44(21-19-43)26-13-11-24(12-14-26)40-35-38-16-15-29(41-35)32-30-10-2-3-17-45(30)42-33(32)23-6-4-7-25(22-23)39-34(46)31-27(36)8-5-9-28(31)37/h2-17,22H,18-21H2,1H3,(H,39,46)(H,38,40,41)
InChIKeyBDJMJVCQVXQIKX-UHFFFAOYSA-N
XLogP6.48
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529245) is 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is CN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is BDJMJVCQVXQIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N8O/c1-43-18-20-44(21-19-43)26-13-11-24(12-14-26)40-35-38-16-15-29(41-35)32-30-10-2-3-17-45(30)42-33(32)23-6-4-7-25(22-23)39-34(46)31-27(36)8-5-9-28(31)37/h2-17,22H,18-21H2,1H3,(H,39,46)(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 616.68 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).