tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate

C20H23FN4O3S — CID 142482229

IUPACtert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3ccncc3F)sc2c(=O)[nH]1
InChIInChI=1S/C20H23FN4O3S/c1-10(2)15(24-19(27)28-20(3,4)5)17-23-13-8-14(29-16(13)18(26)25-17)11-6-7-22-9-12(11)21/h6-10,15H,1-5H3,(H,24,27)(H,23,25,26)/t15-/m1/s1
InChIKeyDGCNXWWLEOFNAS-OAHLLOKOSA-N
MW418.49 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate (PubChem CID 142482229) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
PubChem CID142482229
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Nametert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3ccncc3F)sc2c(=O)[nH]1
InChIInChI=1S/C20H23FN4O3S/c1-10(2)15(24-19(27)28-20(3,4)5)17-23-13-8-14(29-16(13)18(26)25-17)11-6-7-22-9-12(11)21/h6-10,15H,1-5H3,(H,24,27)(H,23,25,26)/t15-/m1/s1
InChIKeyDGCNXWWLEOFNAS-OAHLLOKOSA-N
XLogP4.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
CID 142482182
[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 137315852
tert-butyl N-[1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropyl]carbamate
CID 58783549
tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 123251841
[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 146371633
tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propyl]carbamate
CID 102970448
tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 70920856
2-(1-amino-2-methylpropyl)-6-(2-chloro-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 146371598
tert-butyl N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propyl]carbamate
CID 102970009
2-(1-amino-2-methylpropyl)-6-(2-methyl-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 146371601
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane
CID 142482220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate (CID 142482229) is tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3ccncc3F)sc2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
The InChIKey is DGCNXWWLEOFNAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-10(2)15(24-19(27)28-20(3,4)5)17-23-13-8-14(29-16(13)18(26)25-17)11-6-7-22-9-12(11)21/h6-10,15H,1-5H3,(H,24,27)(H,23,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate has a molecular weight of 418.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 142482229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).