2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate

C35H47F3N7O5P — CID 143327889

IUPAC2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate
SMILESCCc1ccc(OP(NC(C)(C)C(=O)OCCC2=C(C(F)(F)F)CC=CC=C2)OCC(CC(C)n2ccc3c(N(C)N)nc(N)nc32)OC)cc1
InChIInChI=1S/C35H47F3N7O5P/c1-7-24-13-15-26(16-14-24)50-51(43-34(3,4)32(46)48-20-18-25-11-9-8-10-12-29(25)35(36,37)38)49-22-27(47-6)21-23(2)45-19-17-28-30(44(5)40)41-33(39)42-31(28)45/h8-11,13-17,19,23,27,43H,7,12,18,20-22,40H2,1-6H3,(H2,39,41,42)
InChIKeyYQMVVRZJSKDHDK-UHFFFAOYSA-N
MW733.77 g/mol
LogP6.85
Rot. Bonds17

About 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate

2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate (PubChem CID 143327889) has the molecular formula C35H47F3N7O5P and a molecular weight of 733.77 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate
PubChem CID143327889
Molecular FormulaC35H47F3N7O5P
Molecular Weight733.77 g/mol
Exact Mass733.33
IUPAC Name2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate
SMILESCCc1ccc(OP(NC(C)(C)C(=O)OCCC2=C(C(F)(F)F)CC=CC=C2)OCC(CC(C)n2ccc3c(N(C)N)nc(N)nc32)OC)cc1
InChIInChI=1S/C35H47F3N7O5P/c1-7-24-13-15-26(16-14-24)50-51(43-34(3,4)32(46)48-20-18-25-11-9-8-10-12-29(25)35(36,37)38)49-22-27(47-6)21-23(2)45-19-17-28-30(44(5)40)41-33(39)42-31(28)45/h8-11,13-17,19,23,27,43H,7,12,18,20-22,40H2,1-6H3,(H2,39,41,42)
InChIKeyYQMVVRZJSKDHDK-UHFFFAOYSA-N
XLogP6.85
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.77
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate?
The IUPAC name of 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate (CID 143327889) is 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate.
What is the SMILES notation for 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate?
The canonical SMILES for 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate is CCc1ccc(OP(NC(C)(C)C(=O)OCCC2=C(C(F)(F)F)CC=CC=C2)OCC(CC(C)n2ccc3c(N(C)N)nc(N)nc32)OC)cc1.
What is the InChIKey of 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate?
The InChIKey is YQMVVRZJSKDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N7O5P/c1-7-24-13-15-26(16-14-24)50-51(43-34(3,4)32(46)48-20-18-25-11-9-8-10-12-29(25)35(36,37)38)49-22-27(47-6)21-23(2)45-19-17-28-30(44(5)40)41-33(39)42-31(28)45/h8-11,13-17,19,23,27,43H,7,12,18,20-22,40H2,1-6H3,(H2,39,41,42).
What are the key properties of 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate?
2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate has a molecular weight of 733.77 g/mol, XLogP of 6.85, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).