2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine

C28H37N7O — CID 155058831

IUPAC2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
SMILESCCCN(CCC)CCOc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C28H37N7O/c1-5-16-34(17-6-2)18-19-36-24-14-12-23(13-15-24)30-27-29-20-25-26(33-27)35(21(3)4)28(32-25)31-22-10-8-7-9-11-22/h7-15,20-21H,5-6,16-19H2,1-4H3,(H,31,32)(H,29,30,33)
InChIKeyGJKRUDQBXCNXQH-UHFFFAOYSA-N
MW487.65 g/mol
LogP6.40
Rot. Bonds13

About 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine

2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (PubChem CID 155058831) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
PubChem CID155058831
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
SMILESCCCN(CCC)CCOc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C28H37N7O/c1-5-16-34(17-6-2)18-19-36-24-14-12-23(13-15-24)30-27-29-20-25-26(33-27)35(21(3)4)28(32-25)31-22-10-8-7-9-11-22/h7-15,20-21H,5-6,16-19H2,1-4H3,(H,31,32)(H,29,30,33)
InChIKeyGJKRUDQBXCNXQH-UHFFFAOYSA-N
XLogP6.40
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
CID 54759462
2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 25103821
6-(2-chlorophenyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]quinazolin-2-amine
CID 142474993
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172
2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
CID 18516887
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 54759463
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
CID 89482649
4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146184524

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The IUPAC name of 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine (CID 155058831) is 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine.
What is the SMILES notation for 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The canonical SMILES for 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is CCCN(CCC)CCOc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C(C)C)c3n2)cc1.
What is the InChIKey of 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
The InChIKey is GJKRUDQBXCNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O/c1-5-16-34(17-6-2)18-19-36-24-14-12-23(13-15-24)30-27-29-20-25-26(33-27)35(21(3)4)28(32-25)31-22-10-8-7-9-11-22/h7-15,20-21H,5-6,16-19H2,1-4H3,(H,31,32)(H,29,30,33).
What are the key properties of 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine?
2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 487.65 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 155058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).