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

C44H46F2N8O — CID 59452721

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCC(C)Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H46F2N8O/c1-29(2)26-32-28-34(53-24-18-33(19-25-53)52-21-5-3-6-22-52)15-16-37(32)48-44-47-20-17-38(49-44)42-40(50-39-14-4-7-23-54(39)42)30-10-8-11-31(27-30)43(55)51-41-35(45)12-9-13-36(41)46/h4,7-17,20,23,27-29,33H,3,5-6,18-19,21-22,24-26H2,1-2H3,(H,51,55)(H,47,48,49)
InChIKeyDICIKMPWEKTSEH-UHFFFAOYSA-N
MW740.90 g/mol
LogP9.39
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452721) has the molecular formula C44H46F2N8O and a molecular weight of 740.90 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452721
Molecular FormulaC44H46F2N8O
Molecular Weight740.90 g/mol
Exact Mass740.38
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCC(C)Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H46F2N8O/c1-29(2)26-32-28-34(53-24-18-33(19-25-53)52-21-5-3-6-22-52)15-16-37(32)48-44-47-20-17-38(49-44)42-40(50-39-14-4-7-23-54(39)42)30-10-8-11-31(27-30)43(55)51-41-35(45)12-9-13-36(41)46/h4,7-17,20,23,27-29,33H,3,5-6,18-19,21-22,24-26H2,1-2H3,(H,51,55)(H,47,48,49)
InChIKeyDICIKMPWEKTSEH-UHFFFAOYSA-N
XLogP9.39
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 59.39
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-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452721) is N-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CC(C)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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DICIKMPWEKTSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N8O/c1-29(2)26-32-28-34(53-24-18-33(19-25-53)52-21-5-3-6-22-52)15-16-37(32)48-44-47-20-17-38(49-44)42-40(50-39-14-4-7-23-54(39)42)30-10-8-11-31(27-30)43(55)51-41-35(45)12-9-13-36(41)46/h4,7-17,20,23,27-29,33H,3,5-6,18-19,21-22,24-26H2,1-2H3,(H,51,55)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 740.90 g/mol, XLogP of 9.39, 10 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-(2-methylpropyl)-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).