2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C36H32ClN7O — CID 67160666

IUPAC2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCCN1CCCC1c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4ccccn34)n2)cc1
InChIInChI=1S/C36H32ClN7O/c1-2-43-21-8-13-31(43)24-15-17-26(18-16-24)40-36-38-20-19-30(41-36)34-33(42-32-14-5-6-22-44(32)34)25-9-7-10-27(23-25)39-35(45)28-11-3-4-12-29(28)37/h3-7,9-12,14-20,22-23,31H,2,8,13,21H2,1H3,(H,39,45)(H,38,40,41)
InChIKeyFFVPEQXFMLSHFQ-UHFFFAOYSA-N
MW614.15 g/mol
LogP8.26
Rot. Bonds8

About 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67160666) has the molecular formula C36H32ClN7O and a molecular weight of 614.15 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID67160666
Molecular FormulaC36H32ClN7O
Molecular Weight614.15 g/mol
Exact Mass613.24
IUPAC Name2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCCN1CCCC1c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4ccccn34)n2)cc1
InChIInChI=1S/C36H32ClN7O/c1-2-43-21-8-13-31(43)24-15-17-26(18-16-24)40-36-38-20-19-30(41-36)34-33(42-32-14-5-6-22-44(32)34)25-9-7-10-27(23-25)39-35(45)28-11-3-4-12-29(28)37/h3-7,9-12,14-20,22-23,31H,2,8,13,21H2,1H3,(H,39,45)(H,38,40,41)
InChIKeyFFVPEQXFMLSHFQ-UHFFFAOYSA-N
XLogP8.26
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67160666) is 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CCN1CCCC1c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4ccccn34)n2)cc1.
What is the InChIKey of 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is FFVPEQXFMLSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN7O/c1-2-43-21-8-13-31(43)24-15-17-26(18-16-24)40-36-38-20-19-30(41-36)34-33(42-32-14-5-6-22-44(32)34)25-9-7-10-27(23-25)39-35(45)28-11-3-4-12-29(28)37/h3-7,9-12,14-20,22-23,31H,2,8,13,21H2,1H3,(H,39,45)(H,38,40,41).
What are the key properties of 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 614.15 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67160666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).