1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C21H23N5O — CID 44561450

IUPAC1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ncccn2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C21H23N5O/c1-16-18(14-26(24-16)20-22-9-4-10-23-20)13-25-11-7-21(8-12-25)19-6-3-2-5-17(19)15-27-21/h2-6,9-10,14H,7-8,11-13,15H2,1H3
InChIKeyBINOXUJJDNEMFH-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.99
Rot. Bonds3

About 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561450) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561450
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ncccn2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C21H23N5O/c1-16-18(14-26(24-16)20-22-9-4-10-23-20)13-25-11-7-21(8-12-25)19-6-3-2-5-17(19)15-27-21/h2-6,9-10,14H,7-8,11-13,15H2,1H3
InChIKeyBINOXUJJDNEMFH-UHFFFAOYSA-N
XLogP2.99
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561450) is 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1nn(-c2ncccn2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is BINOXUJJDNEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-16-18(14-26(24-16)20-22-9-4-10-23-20)13-25-11-7-21(8-12-25)19-6-3-2-5-17(19)15-27-21/h2-6,9-10,14H,7-8,11-13,15H2,1H3.
What are the key properties of 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 361.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).