tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H26F2N4O6S — CID 59279429

IUPACtert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccc(C(F)F)o2)nc2sc(C(=O)c3ccccn3)cc12
InChIInChI=1S/C27H26F2N4O6S/c1-26(2,3)38-24(35)33(25(36)39-27(4,5)6)22-14-13-18(19(34)15-9-7-8-12-30-15)40-23(14)32-21(31-22)17-11-10-16(37-17)20(28)29/h7-13,20H,1-6H3
InChIKeyBAXDDILTSADVCA-UHFFFAOYSA-N
MW572.59 g/mol
LogP7.19
Rot. Bonds5

About tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59279429) has the molecular formula C27H26F2N4O6S and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59279429
Molecular FormulaC27H26F2N4O6S
Molecular Weight572.59 g/mol
Exact Mass572.15
IUPAC Nametert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccc(C(F)F)o2)nc2sc(C(=O)c3ccccn3)cc12
InChIInChI=1S/C27H26F2N4O6S/c1-26(2,3)38-24(35)33(25(36)39-27(4,5)6)22-14-13-18(19(34)15-9-7-8-12-30-15)40-23(14)32-21(31-22)17-11-10-16(37-17)20(28)29/h7-13,20H,1-6H3
InChIKeyBAXDDILTSADVCA-UHFFFAOYSA-N
XLogP7.19
TPSA124.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59279429) is tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2ccc(C(F)F)o2)nc2sc(C(=O)c3ccccn3)cc12.
What is the InChIKey of tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BAXDDILTSADVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O6S/c1-26(2,3)38-24(35)33(25(36)39-27(4,5)6)22-14-13-18(19(34)15-9-7-8-12-30-15)40-23(14)32-21(31-22)17-11-10-16(37-17)20(28)29/h7-13,20H,1-6H3.
What are the key properties of tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 572.59 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(difluoromethyl)furan-2-yl]-6-(pyridine-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59279429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).