[7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C27H34F3N7O3 — CID 177284274

About [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284274) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

• Compound Name: [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• PubChem CID: 177284274
• Molecular Formula: C27H34F3N7O3
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.27
• IUPAC Name: [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• SMILES: [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(OC3CCCCC3)cn1)C(=O)C21CC1)N(CC(F)(F)F)C(C)C
• InChI: InChI=1S/C27H34F3N7O3/c1-16(2)36(15-27(28,29)30)25(31)39-14-19-34-22(32-3)21-23(35-19)37(24(38)26(21)11-12-26)20-10-9-18(13-33-20)40-17-7-5-4-6-8-17/h9-10,13,16-17,31H,4-8,11-12,14-15H2,1-3H3,(H,32,34,35)/b31-25+
• InChIKey: CQGYAJDVZGCSLQ-QCKNELIISA-N
• XLogP: 5.06
• TPSA: 116.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The IUPAC name of [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284274) is [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

What is the SMILES notation for [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The canonical SMILES for [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(OC3CCCCC3)cn1)C(=O)C21CC1)N(CC(F)(F)F)C(C)C.

What is the InChIKey of [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The InChIKey is CQGYAJDVZGCSLQ-QCKNELIISA-N. The full InChI is InChI=1S/C27H34F3N7O3/c1-16(2)36(15-27(28,29)30)25(31)39-14-19-34-22(32-3)21-23(35-19)37(24(38)26(21)11-12-26)20-10-9-18(13-33-20)40-17-7-5-4-6-8-17/h9-10,13,16-17,31H,4-8,11-12,14-15H2,1-3H3,(H,32,34,35)/b31-25+.

What are the key properties of [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

[7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 561.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).