5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile

C23H23N7 — CID 123605332

IUPAC5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
SMILESCc1ccc(CCNc2nc(-c3cncc(C#N)c3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23N7/c1-15(2)30-14-27-20-22(26-9-8-17-6-4-16(3)5-7-17)28-21(29-23(20)30)19-10-18(11-24)12-25-13-19/h4-7,10,12-15H,8-9H2,1-3H3,(H,26,28,29)
InChIKeyQNTZAKRNOOGUSB-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.30
Rot. Bonds6

About 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile

5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile (PubChem CID 123605332) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
PubChem CID123605332
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
SMILESCc1ccc(CCNc2nc(-c3cncc(C#N)c3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23N7/c1-15(2)30-14-27-20-22(26-9-8-17-6-4-16(3)5-7-17)28-21(29-23(20)30)19-10-18(11-24)12-25-13-19/h4-7,10,12-15H,8-9H2,1-3H3,(H,26,28,29)
InChIKeyQNTZAKRNOOGUSB-UHFFFAOYSA-N
XLogP4.30
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile (CID 123605332) is 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile is Cc1ccc(CCNc2nc(-c3cncc(C#N)c3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile?
The InChIKey is QNTZAKRNOOGUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-15(2)30-14-27-20-22(26-9-8-17-6-4-16(3)5-7-17)28-21(29-23(20)30)19-10-18(11-24)12-25-13-19/h4-7,10,12-15H,8-9H2,1-3H3,(H,26,28,29).
What are the key properties of 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile?
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile has a molecular weight of 397.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123605332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).