1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea

C34H28F2N8O — CID 56676987

IUPAC1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C34H28F2N8O/c1-43-17-14-21-11-12-25(19-23(21)20-43)38-33-37-15-13-28(40-33)32-30(41-29-10-2-3-16-44(29)32)22-6-4-7-24(18-22)39-34(45)42-31-26(35)8-5-9-27(31)36/h2-13,15-16,18-19H,14,17,20H2,1H3,(H,37,38,40)(H2,39,42,45)
InChIKeyFAARBONZNUWMQE-UHFFFAOYSA-N
MW602.65 g/mol
LogP7.11
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea

1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea (PubChem CID 56676987) has the molecular formula C34H28F2N8O and a molecular weight of 602.65 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea
PubChem CID56676987
Molecular FormulaC34H28F2N8O
Molecular Weight602.65 g/mol
Exact Mass602.24
IUPAC Name1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C34H28F2N8O/c1-43-17-14-21-11-12-25(19-23(21)20-43)38-33-37-15-13-28(40-33)32-30(41-29-10-2-3-16-44(29)32)22-6-4-7-24(18-22)39-34(45)42-31-26(35)8-5-9-27(31)36/h2-13,15-16,18-19H,14,17,20H2,1H3,(H,37,38,40)(H2,39,42,45)
InChIKeyFAARBONZNUWMQE-UHFFFAOYSA-N
XLogP7.11
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea (CID 56676987) is 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?
The InChIKey is FAARBONZNUWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O/c1-43-17-14-21-11-12-25(19-23(21)20-43)38-33-37-15-13-28(40-33)32-30(41-29-10-2-3-16-44(29)32)22-6-4-7-24(18-22)39-34(45)42-31-26(35)8-5-9-27(31)36/h2-13,15-16,18-19H,14,17,20H2,1H3,(H,37,38,40)(H2,39,42,45).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?
1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea has a molecular weight of 602.65 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea is sourced from PubChem (CID 56676987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).