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

C43H44F2N8O — CID 59452566

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F2N8O/c1-2-10-29-28-33(52-25-19-32(20-26-52)51-22-5-3-6-23-51)16-17-36(29)47-43-46-21-18-37(48-43)41-39(49-38-15-4-7-24-53(38)41)30-11-8-12-31(27-30)42(54)50-40-34(44)13-9-14-35(40)45/h4,7-9,11-18,21,24,27-28,32H,2-3,5-6,10,19-20,22-23,25-26H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyIJBMUUYVEUCISL-UHFFFAOYSA-N
MW726.88 g/mol
LogP9.14
Rot. Bonds10

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452566) has the molecular formula C43H44F2N8O and a molecular weight of 726.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452566
Molecular FormulaC43H44F2N8O
Molecular Weight726.88 g/mol
Exact Mass726.36
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H44F2N8O/c1-2-10-29-28-33(52-25-19-32(20-26-52)51-22-5-3-6-23-51)16-17-36(29)47-43-46-21-18-37(48-43)41-39(49-38-15-4-7-24-53(38)41)30-11-8-12-31(27-30)42(54)50-40-34(44)13-9-14-35(40)45/h4,7-9,11-18,21,24,27-28,32H,2-3,5-6,10,19-20,22-23,25-26H2,1H3,(H,50,54)(H,46,47,48)
InChIKeyIJBMUUYVEUCISL-UHFFFAOYSA-N
XLogP9.14
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 59.14
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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452566) is N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCc1cc(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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is IJBMUUYVEUCISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N8O/c1-2-10-29-28-33(52-25-19-32(20-26-52)51-22-5-3-6-23-51)16-17-36(29)47-43-46-21-18-37(48-43)41-39(49-38-15-4-7-24-53(38)41)30-11-8-12-31(27-30)42(54)50-40-34(44)13-9-14-35(40)45/h4,7-9,11-18,21,24,27-28,32H,2-3,5-6,10,19-20,22-23,25-26H2,1H3,(H,50,54)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 726.88 g/mol, XLogP of 9.14, 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-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).