ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane

C32H46FN7O2 — CID 178053025

About ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane

ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane (PubChem CID 178053025) has the molecular formula C32H46FN7O2 and a molecular weight of 579.77 g/mol. Its IUPAC name is ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane.

Molecular Properties

• Compound Name: ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane
• PubChem CID: 178053025
• Molecular Formula: C32H46FN7O2
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.37
• IUPAC Name: ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane
• SMILES: C.CC.CC1CN=C(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C34CC(F)(CO3)C4)C[C@@H]2C)C=C(C#N)C1
• InChI: InChI=1S/C29H36FN7O2.C2H6.CH4/c1-18-7-21(9-31)8-22(32-10-18)37-15-27(5-4-6-27)23-24(33-17-34-25(23)37)35-11-20(3)36(12-19(35)2)26(38)29-13-28(30,14-29)16-39-29;1-2;/h8,17-20H,4-7,10-16H2,1-3H3;1-2H3;1H4/t18?,19-,20+,28?,29?;;/m0../s1
• InChIKey: NXBUDDZLAANABO-WYOYQCTISA-N
• XLogP: 4.97
• TPSA: 97.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane?

The IUPAC name of ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane (CID 178053025) is ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane.

What is the SMILES notation for ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane?

The canonical SMILES for ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane is C.CC.CC1CN=C(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C34CC(F)(CO3)C4)C[C@@H]2C)C=C(C#N)C1.

What is the InChIKey of ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane?

The InChIKey is NXBUDDZLAANABO-WYOYQCTISA-N. The full InChI is InChI=1S/C29H36FN7O2.C2H6.CH4/c1-18-7-21(9-31)8-22(32-10-18)37-15-27(5-4-6-27)23-24(33-17-34-25(23)37)35-11-20(3)36(12-19(35)2)26(38)29-13-28(30,14-29)16-39-29;1-2;/h8,17-20H,4-7,10-16H2,1-3H3;1-2H3;1H4/t18?,19-,20+,28?,29?;;/m0../s1.

What are the key properties of ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane?

ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane has a molecular weight of 579.77 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-[4-[(2S,5R)-4-(4-fluoro-2-oxabicyclo[2.1.1]hexane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-3,4-dihydro-2H-azepine-5-carbonitrile;methane is sourced from PubChem (CID 178053025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).