2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C33H31Cl2N5O2 — CID 158040880

IUPAC2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(Cl)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H31Cl2N5O2/c1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)35)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(34)8-6-22/h3-12,17-18,36H,13-16,19-20H2,1-2H3
InChIKeyJUDNPIZWSNATTJ-UHFFFAOYSA-N
MW600.55 g/mol
LogP7.21
Rot. Bonds8

About 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 158040880) has the molecular formula C33H31Cl2N5O2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID158040880
Molecular FormulaC33H31Cl2N5O2
Molecular Weight600.55 g/mol
Exact Mass599.19
IUPAC Name2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(Cl)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H31Cl2N5O2/c1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)35)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(34)8-6-22/h3-12,17-18,36H,13-16,19-20H2,1-2H3
InChIKeyJUDNPIZWSNATTJ-UHFFFAOYSA-N
XLogP7.21
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone with MolForge

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Related Compounds

7-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 168296281
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
CID 146555606
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146555622
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-[5-[[2-(4-aminophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555631
2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146555634
3-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555635
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
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146555642
2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
CID 146555688
N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555697

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 158040880) is 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccc(Cl)cc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.
What is the InChIKey of 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is JUDNPIZWSNATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N5O2/c1-21-17-23(3-4-24(21)20-40-15-13-39(2)14-16-40)30(41)19-25-18-27(9-10-28(25)35)42-33-31-29(11-12-36-31)37-32(38-33)22-5-7-26(34)8-6-22/h3-12,17-18,36H,13-16,19-20H2,1-2H3.
What are the key properties of 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 600.55 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 158040880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).