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

C29H36FN7O2 — CID 178053026

About 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

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 (PubChem CID 178053026) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178053026
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: 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
• SMILES: 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/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/h8,17-20H,4-7,10-16H2,1-3H3/t18?,19-,20+,28?,29?/m0/s1
• InChIKey: FHNDUTRFNLCFME-GAXXNCSUSA-N
• XLogP: 3.30
• TPSA: 97.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 178053026) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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 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?

The InChIKey is FHNDUTRFNLCFME-GAXXNCSUSA-N. The full InChI is InChI=1S/C29H36FN7O2/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/h8,17-20H,4-7,10-16H2,1-3H3/t18?,19-,20+,28?,29?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 533.65 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 178053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).