5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C32H33ClN8O2 — CID 146820679

IUPAC5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H33ClN8O2/c1-20-16-24(9-6-22(20)18-41-14-12-39(2)13-15-41)36-31(42)26-17-25(10-11-27(26)33)43-32-28-30(40(3)19-35-28)37-29(38-32)21-4-7-23(34)8-5-21/h4-11,16-17,19H,12-15,18,34H2,1-3H3,(H,36,42)
InChIKeySBZBNDUHGYNJBA-UHFFFAOYSA-N
MW597.12 g/mol
LogP5.37
Rot. Bonds7

About 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 146820679) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID146820679
Molecular FormulaC32H33ClN8O2
Molecular Weight597.12 g/mol
Exact Mass596.24
IUPAC Name5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H33ClN8O2/c1-20-16-24(9-6-22(20)18-41-14-12-39(2)13-15-41)36-31(42)26-17-25(10-11-27(26)33)43-32-28-30(40(3)19-35-28)37-29(38-32)21-4-7-23(34)8-5-21/h4-11,16-17,19H,12-15,18,34H2,1-3H3,(H,36,42)
InChIKeySBZBNDUHGYNJBA-UHFFFAOYSA-N
XLogP5.37
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556095
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555623
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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198
4-[[8-(3-chloro-4-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 89482863
2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 135386278
3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555582
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
CID 146555585
4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555586
2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555593
5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555595
3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555596

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 146820679) is 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccc(N)cc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1.
What is the InChIKey of 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is SBZBNDUHGYNJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-20-16-24(9-6-22(20)18-41-14-12-39(2)13-15-41)36-31(42)26-17-25(10-11-27(26)33)43-32-28-30(40(3)19-35-28)37-29(38-32)21-4-7-23(34)8-5-21/h4-11,16-17,19H,12-15,18,34H2,1-3H3,(H,36,42).
What are the key properties of 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 597.12 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)-9-methylpurin-6-yl]oxy-2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 146820679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).