N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide

C34H36N8O4 — CID 155815033

IUPACN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide
SMILESCOc1ccc(C(=O)Cn2cnc3c(Nc4cc(C(=O)Nc5ccc(N6CCN(CCO)CC6)cc5)ccc4C)ncnc32)cc1
InChIInChI=1S/C34H36N8O4/c1-23-3-4-25(34(45)38-26-7-9-27(10-8-26)41-15-13-40(14-16-41)17-18-43)19-29(23)39-32-31-33(36-21-35-32)42(22-37-31)20-30(44)24-5-11-28(46-2)12-6-24/h3-12,19,21-22,43H,13-18,20H2,1-2H3,(H,38,45)(H,35,36,39)
InChIKeyWHQGCPXHGQCLMQ-UHFFFAOYSA-N
MW620.71 g/mol
LogP4.14
Rot. Bonds11

About N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide

N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide (PubChem CID 155815033) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide
PubChem CID155815033
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide
SMILESCOc1ccc(C(=O)Cn2cnc3c(Nc4cc(C(=O)Nc5ccc(N6CCN(CCO)CC6)cc5)ccc4C)ncnc32)cc1
InChIInChI=1S/C34H36N8O4/c1-23-3-4-25(34(45)38-26-7-9-27(10-8-26)41-15-13-40(14-16-41)17-18-43)19-29(23)39-32-31-33(36-21-35-32)42(22-37-31)20-30(44)24-5-11-28(46-2)12-6-24/h3-12,19,21-22,43H,13-18,20H2,1-2H3,(H,38,45)(H,35,36,39)
InChIKeyWHQGCPXHGQCLMQ-UHFFFAOYSA-N
XLogP4.14
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-(2,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033747
6-methoxy-9-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]purine
CID 46903593
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155688874
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide?
The IUPAC name of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide (CID 155815033) is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide is COc1ccc(C(=O)Cn2cnc3c(Nc4cc(C(=O)Nc5ccc(N6CCN(CCO)CC6)cc5)ccc4C)ncnc32)cc1.
What is the InChIKey of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide?
The InChIKey is WHQGCPXHGQCLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-23-3-4-25(34(45)38-26-7-9-27(10-8-26)41-15-13-40(14-16-41)17-18-43)19-29(23)39-32-31-33(36-21-35-32)42(22-37-31)20-30(44)24-5-11-28(46-2)12-6-24/h3-12,19,21-22,43H,13-18,20H2,1-2H3,(H,38,45)(H,35,36,39).
What are the key properties of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide?
N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide has a molecular weight of 620.71 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-[[9-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 155815033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).