3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine

C30H43N9 — CID 176927044

IUPAC3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine
SMILESCC(C)c1nc(C(C)C)c2ncn(CC3CC3)c2n1.CCC(C)c1nc(C(C)C)nc2c1ncn2CCC#N
InChIInChI=1S/C15H21N5.C15H22N4/c1-5-11(4)12-13-15(19-14(18-12)10(2)3)20(9-17-13)8-6-7-16;1-9(2)12-13-15(18-14(17-12)10(3)4)19(8-16-13)7-11-5-6-11/h9-11H,5-6,8H2,1-4H3;8-11H,5-7H2,1-4H3
InChIKeyQZFYSMDYKDFDOH-UHFFFAOYSA-N
MW529.74 g/mol
LogP6.86
Rot. Bonds9

About 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine

3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine (PubChem CID 176927044) has the molecular formula C30H43N9 and a molecular weight of 529.74 g/mol. Its IUPAC name is 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine.

Molecular Properties

Compound Name3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine
PubChem CID176927044
Molecular FormulaC30H43N9
Molecular Weight529.74 g/mol
Exact Mass529.36
IUPAC Name3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine
SMILESCC(C)c1nc(C(C)C)c2ncn(CC3CC3)c2n1.CCC(C)c1nc(C(C)C)nc2c1ncn2CCC#N
InChIInChI=1S/C15H21N5.C15H22N4/c1-5-11(4)12-13-15(19-14(18-12)10(2)3)20(9-17-13)8-6-7-16;1-9(2)12-13-15(18-14(17-12)10(3)4)19(8-16-13)7-11-5-6-11/h9-11H,5-6,8H2,1-4H3;8-11H,5-7H2,1-4H3
InChIKeyQZFYSMDYKDFDOH-UHFFFAOYSA-N
XLogP6.86
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine?
The IUPAC name of 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine (CID 176927044) is 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine.
What is the SMILES notation for 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine?
The canonical SMILES for 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine is CC(C)c1nc(C(C)C)c2ncn(CC3CC3)c2n1.CCC(C)c1nc(C(C)C)nc2c1ncn2CCC#N.
What is the InChIKey of 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine?
The InChIKey is QZFYSMDYKDFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.C15H22N4/c1-5-11(4)12-13-15(19-14(18-12)10(2)3)20(9-17-13)8-6-7-16;1-9(2)12-13-15(18-14(17-12)10(3)4)19(8-16-13)7-11-5-6-11/h9-11H,5-6,8H2,1-4H3;8-11H,5-7H2,1-4H3.
What are the key properties of 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine?
3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine has a molecular weight of 529.74 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine is sourced from PubChem (CID 176927044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).