9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine

C29H27N11 — CID 11180086

IUPAC9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H27N11/c30-27-26-29(33-17-32-27)40(18-34-26)23-10-12-39(13-11-23)16-19-6-8-21(9-7-19)25-24(20-4-2-1-3-5-20)14-22(15-31-25)28-35-37-38-36-28/h1-9,14-15,17-18,23H,10-13,16H2,(H2,30,32,33)(H,35,36,37,38)
InChIKeyIZQMTAROJNRODE-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.15
Rot. Bonds6

About 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine

9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine (PubChem CID 11180086) has the molecular formula C29H27N11 and a molecular weight of 529.61 g/mol. Its IUPAC name is 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine
PubChem CID11180086
Molecular FormulaC29H27N11
Molecular Weight529.61 g/mol
Exact Mass529.25
IUPAC Name9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H27N11/c30-27-26-29(33-17-32-27)40(18-34-26)23-10-12-39(13-11-23)16-19-6-8-21(9-7-19)25-24(20-4-2-1-3-5-20)14-22(15-31-25)28-35-37-38-36-28/h1-9,14-15,17-18,23H,10-13,16H2,(H2,30,32,33)(H,35,36,37,38)
InChIKeyIZQMTAROJNRODE-UHFFFAOYSA-N
XLogP4.15
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine?
The IUPAC name of 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine (CID 11180086) is 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine.
What is the SMILES notation for 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine?
The canonical SMILES for 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine is Nc1ncnc2c1ncn2C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine?
The InChIKey is IZQMTAROJNRODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11/c30-27-26-29(33-17-32-27)40(18-34-26)23-10-12-39(13-11-23)16-19-6-8-21(9-7-19)25-24(20-4-2-1-3-5-20)14-22(15-31-25)28-35-37-38-36-28/h1-9,14-15,17-18,23H,10-13,16H2,(H2,30,32,33)(H,35,36,37,38).
What are the key properties of 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine?
9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine has a molecular weight of 529.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]purin-6-amine is sourced from PubChem (CID 11180086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).