N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C31H28ClF3N6O2S — CID 146555971

IUPACN-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccsc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF3N6O2S/c1-39-10-12-41(13-11-39)17-20-4-3-19(15-23(20)31(33,34)35)29(42)37-26-16-22(5-6-24(26)32)43-30-27-25(7-9-40(27)2)36-28(38-30)21-8-14-44-18-21/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,42)
InChIKeyLCFMCILPGHZZOG-UHFFFAOYSA-N
MW641.12 g/mol
LogP7.16
Rot. Bonds7

About N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555971) has the molecular formula C31H28ClF3N6O2S and a molecular weight of 641.12 g/mol. Its IUPAC name is N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID146555971
Molecular FormulaC31H28ClF3N6O2S
Molecular Weight641.12 g/mol
Exact Mass640.16
IUPAC NameN-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccsc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF3N6O2S/c1-39-10-12-41(13-11-39)17-20-4-3-19(15-23(20)31(33,34)35)29(42)37-26-16-22(5-6-24(26)32)43-30-27-25(7-9-40(27)2)36-28(38-30)21-8-14-44-18-21/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,42)
InChIKeyLCFMCILPGHZZOG-UHFFFAOYSA-N
XLogP7.16
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-[3-[(4-methylpiperazin-1-yl)carbonyl]-5-(trifluoromethyl)phenyl]urea
CID 57707664
N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide
CID 118641752
N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555629
N-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555630
N-[2-chloro-5-(5-methyl-2-phenylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555637
N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555685
N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555686
N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555697
N-[5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555707
N-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555716
N-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555720
N-[2-chloro-5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555723

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555971) is N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccsc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LCFMCILPGHZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O2S/c1-39-10-12-41(13-11-39)17-20-4-3-19(15-23(20)31(33,34)35)29(42)37-26-16-22(5-6-24(26)32)43-30-27-25(7-9-40(27)2)36-28(38-30)21-8-14-44-18-21/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,42).
What are the key properties of N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 641.12 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).