[7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C27H36F3N7O3 — CID 177284404

About [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284404) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

• Compound Name: [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• PubChem CID: 177284404
• Molecular Formula: C27H36F3N7O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.28
• IUPAC Name: [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• SMILES: [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(OC3CCCCC3)nc1)C(=O)C2(C)C)N(CC(F)(F)F)C(C)C
• InChI: InChI=1S/C27H36F3N7O3/c1-16(2)36(15-27(28,29)30)25(31)39-14-19-34-22(32-5)21-23(35-19)37(24(38)26(21,3)4)17-11-12-20(33-13-17)40-18-9-7-6-8-10-18/h11-13,16,18,31H,6-10,14-15H2,1-5H3,(H,32,34,35)/b31-25+
• InChIKey: WQPBXNIXVHPYJG-QCKNELIISA-N
• XLogP: 5.30
• 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	563.63
LogP ≤ 5	5.30
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-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The IUPAC name of [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284404) is [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

What is the SMILES notation for [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The canonical SMILES for [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(OC3CCCCC3)nc1)C(=O)C2(C)C)N(CC(F)(F)F)C(C)C.

What is the InChIKey of [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The InChIKey is WQPBXNIXVHPYJG-QCKNELIISA-N. The full InChI is InChI=1S/C27H36F3N7O3/c1-16(2)36(15-27(28,29)30)25(31)39-14-19-34-22(32-5)21-23(35-19)37(24(38)26(21,3)4)17-11-12-20(33-13-17)40-18-9-7-6-8-10-18/h11-13,16,18,31H,6-10,14-15H2,1-5H3,(H,32,34,35)/b31-25+.

What are the key properties of [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

[7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 563.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).