N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide

C35H31F2N7O3 — CID 71147653

IUPACN-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3cccc(C(=O)Nc4cccc(F)c4F)c3)nc12
InChIInChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-25-11-5-10-24(21-25)39-35-38-16-15-28(41-35)32-31(42-33-29(46-3)14-7-17-44(32)33)22-8-4-9-23(20-22)34(45)40-27-13-6-12-26(36)30(27)37/h4-17,20-21H,18-19H2,1-3H3,(H,40,45)(H,38,39,41)
InChIKeyDPDAPQNARCKYJN-UHFFFAOYSA-N
MW635.68 g/mol
LogP6.68
Rot. Bonds11

About N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 71147653) has the molecular formula C35H31F2N7O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID71147653
Molecular FormulaC35H31F2N7O3
Molecular Weight635.68 g/mol
Exact Mass635.25
IUPAC NameN-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3cccc(C(=O)Nc4cccc(F)c4F)c3)nc12
InChIInChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-25-11-5-10-24(21-25)39-35-38-16-15-28(41-35)32-31(42-33-29(46-3)14-7-17-44(32)33)22-8-4-9-23(20-22)34(45)40-27-13-6-12-26(36)30(27)37/h4-17,20-21H,18-19H2,1-3H3,(H,40,45)(H,38,39,41)
InChIKeyDPDAPQNARCKYJN-UHFFFAOYSA-N
XLogP6.68
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (CID 71147653) is N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is COc1cccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3cccc(C(=O)Nc4cccc(F)c4F)c3)nc12.
What is the InChIKey of N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DPDAPQNARCKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O3/c1-43(2)18-19-47-25-11-5-10-24(21-25)39-35-38-16-15-28(41-35)32-31(42-33-29(46-3)14-7-17-44(32)33)22-8-4-9-23(20-22)34(45)40-27-13-6-12-26(36)30(27)37/h4-17,20-21H,18-19H2,1-3H3,(H,40,45)(H,38,39,41).
What are the key properties of N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 635.68 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 71147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).