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

C33H32ClN5O2 — CID 157288089

IUPAC2-[2-chloro-5-[(2-phenyl-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(-c4ccccc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H32ClN5O2/c1-22-18-24(8-9-25(22)21-39-16-14-38(2)15-17-39)30(40)20-26-19-27(10-11-28(26)34)41-33-31-29(12-13-35-31)36-32(37-33)23-6-4-3-5-7-23/h3-13,18-19,35H,14-17,20-21H2,1-2H3
InChIKeyBAMBGZPYDZQEPC-UHFFFAOYSA-N
MW566.11 g/mol
LogP6.55
Rot. Bonds8

About 2-[2-chloro-5-[(2-phenyl-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 157288089) has the molecular formula C33H32ClN5O2 and a molecular weight of 566.11 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2-phenyl-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID157288089
Molecular FormulaC33H32ClN5O2
Molecular Weight566.11 g/mol
Exact Mass565.22
IUPAC Name2-[2-chloro-5-[(2-phenyl-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(-c4ccccc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H32ClN5O2/c1-22-18-24(8-9-25(22)21-39-16-14-38(2)15-17-39)30(40)20-26-19-27(10-11-28(26)34)41-33-31-29(12-13-35-31)36-32(37-33)23-6-4-3-5-7-23/h3-13,18-19,35H,14-17,20-21H2,1-2H3
InChIKeyBAMBGZPYDZQEPC-UHFFFAOYSA-N
XLogP6.55
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-5-[(2-phenyl-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-methyl-4-[3-(quinolin-6-yloxy)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 25145808
3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide
CID 88536164
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2-phenyl-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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 157288089) is 2-[2-chloro-5-[(2-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.
What is the InChIKey of 2-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is BAMBGZPYDZQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O2/c1-22-18-24(8-9-25(22)21-39-16-14-38(2)15-17-39)30(40)20-26-19-27(10-11-28(26)34)41-33-31-29(12-13-35-31)36-32(37-33)23-6-4-3-5-7-23/h3-13,18-19,35H,14-17,20-21H2,1-2H3.
What are the key properties of 2-[2-chloro-5-[(2-phenyl-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-phenyl-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 566.11 g/mol, XLogP of 6.55, 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-phenyl-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 157288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).