[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone

C26H36FN7O — CID 176685072

About [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone

[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 176685072) has the molecular formula C26H36FN7O and a molecular weight of 481.62 g/mol. Its IUPAC name is [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

• Compound Name: [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone
• PubChem CID: 176685072
• Molecular Formula: C26H36FN7O
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.30
• IUPAC Name: [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone
• SMILES: CNC1=CC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(F)CC3)C[C@@H]2C)N(C)C=C1
• InChI: InChI=1S/C26H36FN7O/c1-17-14-33(24(35)26(27)9-10-26)18(2)13-32(17)22-21-23(30-16-29-22)34(15-25(21)7-5-8-25)20-12-19(28-3)6-11-31(20)4/h6,11-12,16-18,20,28H,5,7-10,13-15H2,1-4H3/t17-,18+,20?/m0/s1
• InChIKey: MXRMPFNCRCOTLS-IVAAQHKWSA-N
• XLogP: 2.53
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone?

The IUPAC name of [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone (CID 176685072) is [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone.

What is the SMILES notation for [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone?

The canonical SMILES for [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone is CNC1=CC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(F)CC3)C[C@@H]2C)N(C)C=C1.

What is the InChIKey of [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone?

The InChIKey is MXRMPFNCRCOTLS-IVAAQHKWSA-N. The full InChI is InChI=1S/C26H36FN7O/c1-17-14-33(24(35)26(27)9-10-26)18(2)13-32(17)22-21-23(30-16-29-22)34(15-25(21)7-5-8-25)20-12-19(28-3)6-11-31(20)4/h6,11-12,16-18,20,28H,5,7-10,13-15H2,1-4H3/t17-,18+,20?/m0/s1.

What are the key properties of [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone?

[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 481.62 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 176685072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).