methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate

C24H25N9O3 — CID 77453522

IUPACmethyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncnc3c2nc(-c2cnn(C)c2)n3C)CCC1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C24H25N9O3/c1-30-11-14(10-27-30)20-29-19-21(31(20)2)25-13-26-22(19)32-9-8-17(15(12-32)23(34)36-3)33-18-7-5-4-6-16(18)28-24(33)35/h4-7,10-11,13,15,17H,8-9,12H2,1-3H3,(H,28,35)
InChIKeyKRFUHRSWUZHXIO-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.65
Rot. Bonds4

About methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate

methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate (PubChem CID 77453522) has the molecular formula C24H25N9O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
PubChem CID77453522
Molecular FormulaC24H25N9O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Namemethyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncnc3c2nc(-c2cnn(C)c2)n3C)CCC1n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C24H25N9O3/c1-30-11-14(10-27-30)20-29-19-21(31(20)2)25-13-26-22(19)32-9-8-17(15(12-32)23(34)36-3)33-18-7-5-4-6-16(18)28-24(33)35/h4-7,10-11,13,15,17H,8-9,12H2,1-3H3,(H,28,35)
InChIKeyKRFUHRSWUZHXIO-UHFFFAOYSA-N
XLogP1.65
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate (CID 77453522) is methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate is COC(=O)C1CN(c2ncnc3c2nc(-c2cnn(C)c2)n3C)CCC1n1c(=O)[nH]c2ccccc21.
What is the InChIKey of methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
The InChIKey is KRFUHRSWUZHXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O3/c1-30-11-14(10-27-30)20-29-19-21(31(20)2)25-13-26-22(19)32-9-8-17(15(12-32)23(34)36-3)33-18-7-5-4-6-16(18)28-24(33)35/h4-7,10-11,13,15,17H,8-9,12H2,1-3H3,(H,28,35).
What are the key properties of methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate?
methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate is sourced from PubChem (CID 77453522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).