[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone

C53H56F3N9O2 — CID 87180376

IUPAC[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1cc(C)nc(NC[C@@H]2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1.Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H30N4O.C26H26F3N5O/c1-19-16-20(2)30-26(29-19)28-18-22-17-27(12-13-27)14-15-31(22)25(32)24-11-7-6-10-23(24)21-8-4-3-5-9-21;1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h3-11,16,22H,12-15,17-18H2,1-2H3,(H,28,29,30);2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t22-;18-/m00/s1
InChIKeyURVAOIJUZCCOFE-XHBOBUFASA-N
MW908.09 g/mol
LogP10.62
Rot. Bonds10

About [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone

[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 87180376) has the molecular formula C53H56F3N9O2 and a molecular weight of 908.09 g/mol. Its IUPAC name is [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

Compound Name[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
PubChem CID87180376
Molecular FormulaC53H56F3N9O2
Molecular Weight908.09 g/mol
Exact Mass907.45
IUPAC Name[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1cc(C)nc(NC[C@@H]2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1.Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H30N4O.C26H26F3N5O/c1-19-16-20(2)30-26(29-19)28-18-22-17-27(12-13-27)14-15-31(22)25(32)24-11-7-6-10-23(24)21-8-4-3-5-9-21;1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h3-11,16,22H,12-15,17-18H2,1-2H3,(H,28,29,30);2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t22-;18-/m00/s1
InChIKeyURVAOIJUZCCOFE-XHBOBUFASA-N
XLogP10.62
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.09
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The IUPAC name of [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 87180376) is [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone.
What is the SMILES notation for [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The canonical SMILES for [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is Cc1cc(C)nc(NC[C@@H]2CC3(CCN2C(=O)c2ccccc2-c2ccccc2)CC3)n1.Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The InChIKey is URVAOIJUZCCOFE-XHBOBUFASA-N. The full InChI is InChI=1S/C27H30N4O.C26H26F3N5O/c1-19-16-20(2)30-26(29-19)28-18-22-17-27(12-13-27)14-15-31(22)25(32)24-11-7-6-10-23(24)21-8-4-3-5-9-21;1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h3-11,16,22H,12-15,17-18H2,1-2H3,(H,28,29,30);2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t22-;18-/m00/s1.
What are the key properties of [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 908.09 g/mol, XLogP of 10.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 87180376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).