methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate

C19H19N7O2 — CID 53385951

IUPACmethyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1
InChIInChI=1S/C19H19N7O2/c1-28-18(27)12-4-6-25(7-5-12)19-20-10-16-17(23-19)26(11-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-12H,4-7H2,1H3,(H,22,24)
InChIKeyHDXZPRCXPMDKCF-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.08
Rot. Bonds3

About methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate

methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate (PubChem CID 53385951) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate
PubChem CID53385951
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Namemethyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1
InChIInChI=1S/C19H19N7O2/c1-28-18(27)12-4-6-25(7-5-12)19-20-10-16-17(23-19)26(11-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-12H,4-7H2,1H3,(H,22,24)
InChIKeyHDXZPRCXPMDKCF-UHFFFAOYSA-N
XLogP2.08
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate (CID 53385951) is methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1.
What is the InChIKey of methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate?
The InChIKey is HDXZPRCXPMDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-28-18(27)12-4-6-25(7-5-12)19-20-10-16-17(23-19)26(11-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-12H,4-7H2,1H3,(H,22,24).
What are the key properties of methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate?
methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 53385951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).