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

C32H36ClF3N7O5PS — CID 143327274

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
SMILESCSNN(C)c1nc(N)nc2c1ccn2C1OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C32H36ClF3N7O5PS/c1-19-16-23(47-28(19)43-15-12-24-26(42(2)41-50-3)38-30(37)39-27(24)43)18-46-49(48-22-10-8-21(33)9-11-22)40-31(13-14-31)29(44)45-17-20-6-4-5-7-25(20)32(34,35)36/h4-12,15,19,23,28,40-41H,13-14,16-18H2,1-3H3,(H2,37,38,39)
InChIKeyOLYKSEBMNKHBEM-UHFFFAOYSA-N
MW754.17 g/mol
LogP7.02
Rot. Bonds14

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

[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327274) has the molecular formula C32H36ClF3N7O5PS and a molecular weight of 754.17 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
PubChem CID143327274
Molecular FormulaC32H36ClF3N7O5PS
Molecular Weight754.17 g/mol
Exact Mass753.19
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
SMILESCSNN(C)c1nc(N)nc2c1ccn2C1OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C32H36ClF3N7O5PS/c1-19-16-23(47-28(19)43-15-12-24-26(42(2)41-50-3)38-30(37)39-27(24)43)18-46-49(48-22-10-8-21(33)9-11-22)40-31(13-14-31)29(44)45-17-20-6-4-5-7-25(20)32(34,35)36/h4-12,15,19,23,28,40-41H,13-14,16-18H2,1-3H3,(H2,37,38,39)
InChIKeyOLYKSEBMNKHBEM-UHFFFAOYSA-N
XLogP7.02
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.17
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327274) is [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is CSNN(C)c1nc(N)nc2c1ccn2C1OC(COP(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)CC1C.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
The InChIKey is OLYKSEBMNKHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N7O5PS/c1-19-16-23(47-28(19)43-15-12-24-26(42(2)41-50-3)38-30(37)39-27(24)43)18-46-49(48-22-10-8-21(33)9-11-22)40-31(13-14-31)29(44)45-17-20-6-4-5-7-25(20)32(34,35)36/h4-12,15,19,23,28,40-41H,13-14,16-18H2,1-3H3,(H2,37,38,39).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 754.17 g/mol, XLogP of 7.02, 14 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-[methyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).