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

C31H30ClN5O2S — CID 157189220

IUPAC2-[2-chloro-5-[(2-thiophen-3-yl-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(-c4ccsc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H30ClN5O2S/c1-20-15-21(3-4-22(20)18-37-12-10-36(2)11-13-37)28(38)17-24-16-25(5-6-26(24)32)39-31-29-27(7-9-33-29)34-30(35-31)23-8-14-40-19-23/h3-9,14-16,19,33H,10-13,17-18H2,1-2H3
InChIKeyBUZYNTGUJDDZKV-UHFFFAOYSA-N
MW572.13 g/mol
LogP6.61
Rot. Bonds8

About 2-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 157189220) has the molecular formula C31H30ClN5O2S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID157189220
Molecular FormulaC31H30ClN5O2S
Molecular Weight572.13 g/mol
Exact Mass571.18
IUPAC Name2-[2-chloro-5-[(2-thiophen-3-yl-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(-c4ccsc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H30ClN5O2S/c1-20-15-21(3-4-22(20)18-37-12-10-36(2)11-13-37)28(38)17-24-16-25(5-6-26(24)32)39-31-29-27(7-9-33-29)34-30(35-31)23-8-14-40-19-23/h3-9,14-16,19,33H,10-13,17-18H2,1-2H3
InChIKeyBUZYNTGUJDDZKV-UHFFFAOYSA-N
XLogP6.61
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
CID 146555951
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
N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556111
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556209
N-[2-chloro-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556319
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556328
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556608
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide
CID 146556636
2-[2-chloro-5-[[2-(4-hydroxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 148177008
1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]ethanone
CID 148607213
2-[5-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-2-methylphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 149382412

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 157189220) is 2-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-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-thiophen-3-yl-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(-c4ccsc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.
What is the InChIKey of 2-[2-chloro-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is BUZYNTGUJDDZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2S/c1-20-15-21(3-4-22(20)18-37-12-10-36(2)11-13-37)28(38)17-24-16-25(5-6-26(24)32)39-31-29-27(7-9-33-29)34-30(35-31)23-8-14-40-19-23/h3-9,14-16,19,33H,10-13,17-18H2,1-2H3.
What are the key properties of 2-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-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 572.13 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(2-thiophen-3-yl-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 157189220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).