N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine

C16H20N6 — CID 135592902

IUPACN-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccncc2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C16H20N6/c1-4-18-15-13-16(21-14(20-13)11(2)3)22(10-19-15)9-12-5-7-17-8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)/b18-15-
InChIKeySHVFJHZMHAZAGA-SDXDJHTJSA-N
MW296.38 g/mol
LogP2.25
Rot. Bonds4

About N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine

N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine (PubChem CID 135592902) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine.

Molecular Properties

Compound NameN-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine
PubChem CID135592902
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC NameN-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccncc2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C16H20N6/c1-4-18-15-13-16(21-14(20-13)11(2)3)22(10-19-15)9-12-5-7-17-8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)/b18-15-
InChIKeySHVFJHZMHAZAGA-SDXDJHTJSA-N
XLogP2.25
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine?
The IUPAC name of N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine (CID 135592902) is N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine.
What is the SMILES notation for N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine?
The canonical SMILES for N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine is CC/N=c1\ncn(Cc2ccncc2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine?
The InChIKey is SHVFJHZMHAZAGA-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H20N6/c1-4-18-15-13-16(21-14(20-13)11(2)3)22(10-19-15)9-12-5-7-17-8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)/b18-15-.
What are the key properties of N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine?
N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine has a molecular weight of 296.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-propan-2-yl-3-(pyridin-4-ylmethyl)-7H-purin-6-imine is sourced from PubChem (CID 135592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).