[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone

C26H28N4O — CID 67497922

IUPAC[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone
SMILESCc1ccnc(NCC2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1
InChIInChI=1S/C26H28N4O/c1-19-11-15-27-25(29-19)28-18-21-17-26(12-13-26)14-16-30(21)24(31)23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-11,15,21H,12-14,16-18H2,1H3,(H,27,28,29)
InChIKeyPGUYGBLNZWVOGT-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.95
Rot. Bonds5

About [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone

[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone (PubChem CID 67497922) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone
PubChem CID67497922
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone
SMILESCc1ccnc(NCC2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1
InChIInChI=1S/C26H28N4O/c1-19-11-15-27-25(29-19)28-18-21-17-26(12-13-26)14-16-30(21)24(31)23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-11,15,21H,12-14,16-18H2,1H3,(H,27,28,29)
InChIKeyPGUYGBLNZWVOGT-UHFFFAOYSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone (CID 67497922) is [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone is Cc1ccnc(NCC2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1.
What is the InChIKey of [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone?
The InChIKey is PGUYGBLNZWVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-19-11-15-27-25(29-19)28-18-21-17-26(12-13-26)14-16-30(21)24(31)23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-11,15,21H,12-14,16-18H2,1H3,(H,27,28,29).
What are the key properties of [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone?
[7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone has a molecular weight of 412.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(4-methylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 67497922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).