[7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C26H35F3N6O2 — CID 177284749

About [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284749) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

• Compound Name: [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• PubChem CID: 177284749
• Molecular Formula: C26H35F3N6O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.28
• IUPAC Name: [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• SMILES: [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(OC3CCCCC3)cn1)CC2(C)C)N(CC(F)(F)F)C(C)C
• InChI: InChI=1S/C26H35F3N6O2/c1-17(2)34(16-26(27,28)29)24(30)36-14-21-31-13-20-23(33-21)35(15-25(20,3)4)22-11-10-19(12-32-22)37-18-8-6-5-7-9-18/h10-13,17-18,30H,5-9,14-16H2,1-4H3/b30-24+
• InChIKey: HHQOJFPIHGUWSI-BGABXYSRSA-N
• XLogP: 5.74
• TPSA: 87.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The IUPAC name of [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284749) is [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

What is the SMILES notation for [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The canonical SMILES for [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(OC3CCCCC3)cn1)CC2(C)C)N(CC(F)(F)F)C(C)C.

What is the InChIKey of [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The InChIKey is HHQOJFPIHGUWSI-BGABXYSRSA-N. The full InChI is InChI=1S/C26H35F3N6O2/c1-17(2)34(16-26(27,28)29)24(30)36-14-21-31-13-20-23(33-21)35(15-25(20,3)4)22-11-10-19(12-32-22)37-18-8-6-5-7-9-18/h10-13,17-18,30H,5-9,14-16H2,1-4H3/b30-24+.

What are the key properties of [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

[7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 520.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(5-cyclohexyloxy-2-pyridinyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).