tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol

C39H58IN8O6P — CID 167461488

IUPACtert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N(CCCN(CC1CCC(n2cc(-c3ccnn3PI)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C)CCc1ccccc1.CC(C)(O)O
InChIInChI=1S/C36H50IN8O4P.C3H8O2/c1-35(2,3)48-33(46)42(20-16-25-11-8-7-9-12-25)18-10-19-43(34(47)49-36(4,5)6)22-26-13-14-27(21-26)44-23-28(29-15-17-41-45(29)50-37)30-31(38)39-24-40-32(30)44;1-3(2,4)5/h7-9,11-12,15,17,23-24,26-27,50H,10,13-14,16,18-22H2,1-6H3,(H2,38,39,40);4-5H,1-2H3
InChIKeyADBQQUOEHINKJA-UHFFFAOYSA-N
MW892.82 g/mol
LogP7.82
Rot. Bonds12

About tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol

tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol (PubChem CID 167461488) has the molecular formula C39H58IN8O6P and a molecular weight of 892.82 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
PubChem CID167461488
Molecular FormulaC39H58IN8O6P
Molecular Weight892.82 g/mol
Exact Mass892.33
IUPAC Nametert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N(CCCN(CC1CCC(n2cc(-c3ccnn3PI)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C)CCc1ccccc1.CC(C)(O)O
InChIInChI=1S/C36H50IN8O4P.C3H8O2/c1-35(2,3)48-33(46)42(20-16-25-11-8-7-9-12-25)18-10-19-43(34(47)49-36(4,5)6)22-26-13-14-27(21-26)44-23-28(29-15-17-41-45(29)50-37)30-31(38)39-24-40-32(30)44;1-3(2,4)5/h7-9,11-12,15,17,23-24,26-27,50H,10,13-14,16,18-22H2,1-6H3,(H2,38,39,40);4-5H,1-2H3
InChIKeyADBQQUOEHINKJA-UHFFFAOYSA-N
XLogP7.82
TPSA174.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.82
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?
The IUPAC name of tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol (CID 167461488) is tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol.
What is the SMILES notation for tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?
The canonical SMILES for tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol is CC(C)(C)OC(=O)N(CCCN(CC1CCC(n2cc(-c3ccnn3PI)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C)CCc1ccccc1.CC(C)(O)O.
What is the InChIKey of tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?
The InChIKey is ADBQQUOEHINKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50IN8O4P.C3H8O2/c1-35(2,3)48-33(46)42(20-16-25-11-8-7-9-12-25)18-10-19-43(34(47)49-36(4,5)6)22-26-13-14-27(21-26)44-23-28(29-15-17-41-45(29)50-37)30-31(38)39-24-40-32(30)44;1-3(2,4)5/h7-9,11-12,15,17,23-24,26-27,50H,10,13-14,16,18-22H2,1-6H3,(H2,38,39,40);4-5H,1-2H3.
What are the key properties of tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?
tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol has a molecular weight of 892.82 g/mol, XLogP of 7.82, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol is sourced from PubChem (CID 167461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).