2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C35H29F2N7O — CID 44571764

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)31(27)34(45)39-26-11-6-9-24(21-26)32-33(44-19-2-1-14-30(44)42-32)29-15-16-38-35(41-29)40-25-10-5-8-23(20-25)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,39,45)(H,38,40,41)
InChIKeyXYQKWUPJOALDBD-UHFFFAOYSA-N
MW601.66 g/mol
LogP7.33
Rot. Bonds8

About 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44571764) has the molecular formula C35H29F2N7O and a molecular weight of 601.66 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44571764
Molecular FormulaC35H29F2N7O
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)31(27)34(45)39-26-11-6-9-24(21-26)32-33(44-19-2-1-14-30(44)42-32)29-15-16-38-35(41-29)40-25-10-5-8-23(20-25)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,39,45)(H,38,40,41)
InChIKeyXYQKWUPJOALDBD-UHFFFAOYSA-N
XLogP7.33
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Nilotinib
CID 644241
Acalabrutinib
CID 71226662
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
(3R)-1-(2-(1-((4-fluorophenyl)methyl)-1H-indol-2-yl)-3-methylimidazo(1,2-a)pyridine-7-carbonyl)piperidin-3-amine
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4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
Nilotinib Hydrochloride Monohydrate
CID 16757572

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 44571764) is 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is XYQKWUPJOALDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)31(27)34(45)39-26-11-6-9-24(21-26)32-33(44-19-2-1-14-30(44)42-32)29-15-16-38-35(41-29)40-25-10-5-8-23(20-25)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,39,45)(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 601.66 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44571764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).