N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide

C24H28N10O — CID 153436083

IUPACN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide
SMILESCNCc1ccc(/N=N/c2ccc(NC(C)=O)c(Nc3nc(N)c4ncn(C(C)C)c4n3)c2)cc1
InChIInChI=1S/C24H28N10O/c1-14(2)34-13-27-21-22(25)30-24(31-23(21)34)29-20-11-18(9-10-19(20)28-15(3)35)33-32-17-7-5-16(6-8-17)12-26-4/h5-11,13-14,26H,12H2,1-4H3,(H,28,35)(H3,25,29,30,31)/b33-32+
InChIKeyYNHPUFGWRXTCTH-ULIFNZDWSA-N
MW472.56 g/mol
LogP4.83
Rot. Bonds8

About N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide

N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide (PubChem CID 153436083) has the molecular formula C24H28N10O and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide
PubChem CID153436083
Molecular FormulaC24H28N10O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide
SMILESCNCc1ccc(/N=N/c2ccc(NC(C)=O)c(Nc3nc(N)c4ncn(C(C)C)c4n3)c2)cc1
InChIInChI=1S/C24H28N10O/c1-14(2)34-13-27-21-22(25)30-24(31-23(21)34)29-20-11-18(9-10-19(20)28-15(3)35)33-32-17-7-5-16(6-8-17)12-26-4/h5-11,13-14,26H,12H2,1-4H3,(H,28,35)(H3,25,29,30,31)/b33-32+
InChIKeyYNHPUFGWRXTCTH-ULIFNZDWSA-N
XLogP4.83
TPSA147.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide (CID 153436083) is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide is CNCc1ccc(/N=N/c2ccc(NC(C)=O)c(Nc3nc(N)c4ncn(C(C)C)c4n3)c2)cc1.
What is the InChIKey of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide?
The InChIKey is YNHPUFGWRXTCTH-ULIFNZDWSA-N. The full InChI is InChI=1S/C24H28N10O/c1-14(2)34-13-27-21-22(25)30-24(31-23(21)34)29-20-11-18(9-10-19(20)28-15(3)35)33-32-17-7-5-16(6-8-17)12-26-4/h5-11,13-14,26H,12H2,1-4H3,(H,28,35)(H3,25,29,30,31)/b33-32+.
What are the key properties of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide?
N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide has a molecular weight of 472.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[[4-(methylaminomethyl)phenyl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 153436083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).