3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C34H35ClN6O2 — CID 157124902

IUPAC3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccc(Cl)cc4)nc4ccn(C)c34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C34H35ClN6O2/c1-22-5-6-25(33(42)36-28-12-9-26(23(2)19-28)21-41-17-15-39(3)16-18-41)20-30(22)43-34-31-29(13-14-40(31)4)37-32(38-34)24-7-10-27(35)11-8-24/h5-14,19-20H,15-18,21H2,1-4H3,(H,36,42)
InChIKeyOVBDEIIAKSWNQX-UHFFFAOYSA-N
MW595.15 g/mol
LogP6.70
Rot. Bonds7

About 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 157124902) has the molecular formula C34H35ClN6O2 and a molecular weight of 595.15 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID157124902
Molecular FormulaC34H35ClN6O2
Molecular Weight595.15 g/mol
Exact Mass594.25
IUPAC Name3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccc(Cl)cc4)nc4ccn(C)c34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C34H35ClN6O2/c1-22-5-6-25(33(42)36-28-12-9-26(23(2)19-28)21-41-17-15-39(3)16-18-41)20-30(22)43-34-31-29(13-14-40(31)4)37-32(38-34)24-7-10-27(35)11-8-24/h5-14,19-20H,15-18,21H2,1-4H3,(H,36,42)
InChIKeyOVBDEIIAKSWNQX-UHFFFAOYSA-N
XLogP6.70
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide with MolForge

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Related Compounds

3-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]-N-phenylbenzamide
CID 52942278
3-(isoquinolin-8-yloxy)-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 135331328
3-[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556257
3-[6-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556258
(1-(4-chlorophenoxy)-9-(((3R,4S)-3-fluoropiperidin-4-yl)methyl)-9H-carbazol-3-yl)(5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methanone
CID 44439444
4-[4-[[1-(4-Chlorophenyl)-6-(prop-2-enoylamino)-3,4-dihydronaphthalen-2-yl]methyl]piperazin-1-yl]-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)oxybenzoic acid
CID 177646054
3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 53340663
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-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-[4-[(4-methylpiperazin-1-yl)carbonyl]-3-(trifluoromethyl)phenyl]urea
CID 57707706
N-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-[4-(morpholin-4-ylcarbonyl)-3-(trifluoromethyl)phenyl]urea
CID 57707717
N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide
CID 58396736
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylbenzamide
CID 58396878

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 157124902) is 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccc(Cl)cc4)nc4ccn(C)c34)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is OVBDEIIAKSWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O2/c1-22-5-6-25(33(42)36-28-12-9-26(23(2)19-28)21-41-17-15-39(3)16-18-41)20-30(22)43-34-31-29(13-14-40(31)4)37-32(38-34)24-7-10-27(35)11-8-24/h5-14,19-20H,15-18,21H2,1-4H3,(H,36,42).
What are the key properties of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 595.15 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 157124902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).