N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide

C30H35Cl2N7O — CID 22870201

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCN2CCN(c3ncnc4c3ncn4C)CC2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H35Cl2N7O/c1-20-13-21(2)15-24(14-20)30(40)36(3)17-23(22-5-6-25(31)26(32)16-22)7-8-38-9-11-39(12-10-38)29-27-28(33-18-34-29)37(4)19-35-27/h5-6,13-16,18-19,23H,7-12,17H2,1-4H3/t23-/m1/s1
InChIKeyTUPCCARIYRDFMA-HSZRJFAPSA-N
MW580.56 g/mol
LogP5.36
Rot. Bonds8

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide (PubChem CID 22870201) has the molecular formula C30H35Cl2N7O and a molecular weight of 580.56 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide
PubChem CID22870201
Molecular FormulaC30H35Cl2N7O
Molecular Weight580.56 g/mol
Exact Mass579.23
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCN2CCN(c3ncnc4c3ncn4C)CC2)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H35Cl2N7O/c1-20-13-21(2)15-24(14-20)30(40)36(3)17-23(22-5-6-25(31)26(32)16-22)7-8-38-9-11-39(12-10-38)29-27-28(33-18-34-29)37(4)19-35-27/h5-6,13-16,18-19,23H,7-12,17H2,1-4H3/t23-/m1/s1
InChIKeyTUPCCARIYRDFMA-HSZRJFAPSA-N
XLogP5.36
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide (CID 22870201) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCN2CCN(c3ncnc4c3ncn4C)CC2)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide?
The InChIKey is TUPCCARIYRDFMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35Cl2N7O/c1-20-13-21(2)15-24(14-20)30(40)36(3)17-23(22-5-6-25(31)26(32)16-22)7-8-38-9-11-39(12-10-38)29-27-28(33-18-34-29)37(4)19-35-27/h5-6,13-16,18-19,23H,7-12,17H2,1-4H3/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide has a molecular weight of 580.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(9-methylpurin-6-yl)piperazin-1-yl]butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 22870201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).