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

C38H37ClN8O — CID 67160658

IUPAC2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCN(C)C1CCN(CCc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)c2)C1
InChIInChI=1S/C38H37ClN8O/c1-45(2)30-18-22-46(25-30)21-17-26-9-7-11-28(23-26)42-38-40-19-16-33(43-38)36-35(44-34-15-5-6-20-47(34)36)27-10-8-12-29(24-27)41-37(48)31-13-3-4-14-32(31)39/h3-16,19-20,23-24,30H,17-18,21-22,25H2,1-2H3,(H,41,48)(H,40,42,43)
InChIKeyYPTRUNHHHJSHLI-UHFFFAOYSA-N
MW657.22 g/mol
LogP7.29
Rot. Bonds10

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

2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67160658) has the molecular formula C38H37ClN8O and a molecular weight of 657.22 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID67160658
Molecular FormulaC38H37ClN8O
Molecular Weight657.22 g/mol
Exact Mass656.28
IUPAC Name2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCN(C)C1CCN(CCc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)c2)C1
InChIInChI=1S/C38H37ClN8O/c1-45(2)30-18-22-46(25-30)21-17-26-9-7-11-28(23-26)42-38-40-19-16-33(43-38)36-35(44-34-15-5-6-20-47(34)36)27-10-8-12-29(24-27)41-37(48)31-13-3-4-14-32(31)39/h3-16,19-20,23-24,30H,17-18,21-22,25H2,1-2H3,(H,41,48)(H,40,42,43)
InChIKeyYPTRUNHHHJSHLI-UHFFFAOYSA-N
XLogP7.29
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.22
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67160658) is 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]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-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CN(C)C1CCN(CCc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)c2)C1.
What is the InChIKey of 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is YPTRUNHHHJSHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN8O/c1-45(2)30-18-22-46(25-30)21-17-26-9-7-11-28(23-26)42-38-40-19-16-33(43-38)36-35(44-34-15-5-6-20-47(34)36)27-10-8-12-29(24-27)41-37(48)31-13-3-4-14-32(31)39/h3-16,19-20,23-24,30H,17-18,21-22,25H2,1-2H3,(H,41,48)(H,40,42,43).
What are the key properties of 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 657.22 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67160658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).