N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C22H33N7 — CID 117081369

IUPACN-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1cccc(N)c1)n2C(C)C)C(C)C
InChIInChI=1S/C22H33N7/c1-14(2)28(15(3)4)11-10-24-20-19-22(26-13-25-20)29(16(5)6)21(27-19)17-8-7-9-18(23)12-17/h7-9,12-16H,10-11,23H2,1-6H3,(H,24,25,26)
InChIKeyTZTFVBMTPYVRRK-UHFFFAOYSA-N
MW395.56 g/mol
LogP4.19
Rot. Bonds8

About N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117081369) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117081369
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC NameN-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1cccc(N)c1)n2C(C)C)C(C)C
InChIInChI=1S/C22H33N7/c1-14(2)28(15(3)4)11-10-24-20-19-22(26-13-25-20)29(16(5)6)21(27-19)17-8-7-9-18(23)12-17/h7-9,12-16H,10-11,23H2,1-6H3,(H,24,25,26)
InChIKeyTZTFVBMTPYVRRK-UHFFFAOYSA-N
XLogP4.19
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117081369) is N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1ncnc2c1nc(-c1cccc(N)c1)n2C(C)C)C(C)C.
What is the InChIKey of N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is TZTFVBMTPYVRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c1-14(2)28(15(3)4)11-10-24-20-19-22(26-13-25-20)29(16(5)6)21(27-19)17-8-7-9-18(23)12-17/h7-9,12-16H,10-11,23H2,1-6H3,(H,24,25,26).
What are the key properties of N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 395.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).