[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate

C35H41F3N7O5PS — CID 143327548

About [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327548) has the molecular formula C35H41F3N7O5PS and a molecular weight of 759.79 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143327548
• Molecular Formula: C35H41F3N7O5PS
• Molecular Weight: 759.79 g/mol
• Exact Mass: 759.26
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
• SMILES: CSNN(c1nc(N)nc2c1ccn2C1OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(C)cc2)CC1C)C1CC1
• InChI: InChI=1S/C35H41F3N7O5PS/c1-21-8-12-25(13-9-21)50-51(42-34(15-16-34)32(46)47-19-23-6-4-5-7-28(23)35(36,37)38)48-20-26-18-22(2)31(49-26)44-17-14-27-29(44)40-33(39)41-30(27)45(43-52-3)24-10-11-24/h4-9,12-14,17,22,24,26,31,42-43H,10-11,15-16,18-20H2,1-3H3,(H2,39,40,41)
• InChIKey: BDJAWPFIHQODQF-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327548) is [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is CSNN(c1nc(N)nc2c1ccn2C1OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(C)cc2)CC1C)C1CC1.

What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?

The InChIKey is BDJAWPFIHQODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N7O5PS/c1-21-8-12-25(13-9-21)50-51(42-34(15-16-34)32(46)47-19-23-6-4-5-7-28(23)35(36,37)38)48-20-26-18-22(2)31(49-26)44-17-14-27-29(44)40-33(39)41-30(27)45(43-52-3)24-10-11-24/h4-9,12-14,17,22,24,26,31,42-43H,10-11,15-16,18-20H2,1-3H3,(H2,39,40,41).

What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?

[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 759.79 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).