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

C33H34N6O2 — CID 157425761

IUPAC1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C33H34N6O2/c1-22-4-7-28(41-33-31-29(10-13-35-31)36-32(37-33)24-8-11-34-12-9-24)19-27(22)20-30(40)25-5-6-26(23(2)18-25)21-39-16-14-38(3)15-17-39/h4-13,18-19,35H,14-17,20-21H2,1-3H3
InChIKeyBPYASJXIHPYFMD-UHFFFAOYSA-N
MW546.68 g/mol
LogP5.60
Rot. Bonds8

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

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (PubChem CID 157425761) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
PubChem CID157425761
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C33H34N6O2/c1-22-4-7-28(41-33-31-29(10-13-35-31)36-32(37-33)24-8-11-34-12-9-24)19-27(22)20-30(40)25-5-6-26(23(2)18-25)21-39-16-14-38(3)15-17-39/h4-13,18-19,35H,14-17,20-21H2,1-3H3
InChIKeyBPYASJXIHPYFMD-UHFFFAOYSA-N
XLogP5.60
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?
The IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone (CID 157425761) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is Cc1ccc(Oc2nc(-c3ccncc3)nc3cc[nH]c23)cc1CC(=O)c1ccc(CN2CCN(C)CC2)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?
The InChIKey is BPYASJXIHPYFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-22-4-7-28(41-33-31-29(10-13-35-31)36-32(37-33)24-8-11-34-12-9-24)19-27(22)20-30(40)25-5-6-26(23(2)18-25)21-39-16-14-38(3)15-17-39/h4-13,18-19,35H,14-17,20-21H2,1-3H3.
What are the key properties of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone?
1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone has a molecular weight of 546.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-methyl-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 157425761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).