tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate

C32H36FN9O6S — CID 146662373

IUPACtert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1
InChIInChI=1S/C32H36FN9O6S/c1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23/h7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38)
InChIKeyYIYFPNHJBDWAGC-UHFFFAOYSA-N
MW693.76 g/mol
LogP6.37
Rot. Bonds10

About tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate

tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate (PubChem CID 146662373) has the molecular formula C32H36FN9O6S and a molecular weight of 693.76 g/mol. Its IUPAC name is tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
PubChem CID146662373
Molecular FormulaC32H36FN9O6S
Molecular Weight693.76 g/mol
Exact Mass693.25
IUPAC Nametert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1
InChIInChI=1S/C32H36FN9O6S/c1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23/h7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38)
InChIKeyYIYFPNHJBDWAGC-UHFFFAOYSA-N
XLogP6.37
TPSA182.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate (CID 146662373) is tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.
What is the InChIKey of tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?
The InChIKey is YIYFPNHJBDWAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN9O6S/c1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23/h7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38).
What are the key properties of tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?
tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate has a molecular weight of 693.76 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 146662373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).