N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H40F2N8O — CID 59452662

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40F2N8O/c1-27-25-31(50-23-17-30(18-24-50)49-20-4-2-5-21-49)14-15-34(27)45-41-44-19-16-35(46-41)39-37(47-36-13-3-6-22-51(36)39)28-9-7-10-29(26-28)40(52)48-38-32(42)11-8-12-33(38)43/h3,6-16,19,22,25-26,30H,2,4-5,17-18,20-21,23-24H2,1H3,(H,48,52)(H,44,45,46)
InChIKeyWVRDLVULDYVPFH-UHFFFAOYSA-N
MW698.82 g/mol
LogP8.50
Rot. Bonds8

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452662) has the molecular formula C41H40F2N8O and a molecular weight of 698.82 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452662
Molecular FormulaC41H40F2N8O
Molecular Weight698.82 g/mol
Exact Mass698.33
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H40F2N8O/c1-27-25-31(50-23-17-30(18-24-50)49-20-4-2-5-21-49)14-15-34(27)45-41-44-19-16-35(46-41)39-37(47-36-13-3-6-22-51(36)39)28-9-7-10-29(26-28)40(52)48-38-32(42)11-8-12-33(38)43/h3,6-16,19,22,25-26,30H,2,4-5,17-18,20-21,23-24H2,1H3,(H,48,52)(H,44,45,46)
InChIKeyWVRDLVULDYVPFH-UHFFFAOYSA-N
XLogP8.50
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 58.50
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 N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452662) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is WVRDLVULDYVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N8O/c1-27-25-31(50-23-17-30(18-24-50)49-20-4-2-5-21-49)14-15-34(27)45-41-44-19-16-35(46-41)39-37(47-36-13-3-6-22-51(36)39)28-9-7-10-29(26-28)40(52)48-38-32(42)11-8-12-33(38)43/h3,6-16,19,22,25-26,30H,2,4-5,17-18,20-21,23-24H2,1H3,(H,48,52)(H,44,45,46).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 698.82 g/mol, XLogP of 8.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).