tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate

C22H24BrFN4O3S — CID 170337887

IUPACtert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
SMILESC#Cc1nc(NCc2cccs2)c2oc(C[C@H](F)[C@@H](C)NC(=O)OC(C)(C)C)c(Br)c2n1
InChIInChI=1S/C22H24BrFN4O3S/c1-6-16-27-18-17(23)15(10-14(24)12(2)26-21(29)31-22(3,4)5)30-19(18)20(28-16)25-11-13-8-7-9-32-13/h1,7-9,12,14H,10-11H2,2-5H3,(H,26,29)(H,25,27,28)/t12-,14+/m1/s1
InChIKeyWSLMPOZEVMJTLQ-OCCSQVGLSA-N
MW523.43 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate (PubChem CID 170337887) has the molecular formula C22H24BrFN4O3S and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
PubChem CID170337887
Molecular FormulaC22H24BrFN4O3S
Molecular Weight523.43 g/mol
Exact Mass522.07
IUPAC Nametert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
SMILESC#Cc1nc(NCc2cccs2)c2oc(C[C@H](F)[C@@H](C)NC(=O)OC(C)(C)C)c(Br)c2n1
InChIInChI=1S/C22H24BrFN4O3S/c1-6-16-27-18-17(23)15(10-14(24)12(2)26-21(29)31-22(3,4)5)30-19(18)20(28-16)25-11-13-8-7-9-32-13/h1,7-9,12,14H,10-11H2,2-5H3,(H,26,29)(H,25,27,28)/t12-,14+/m1/s1
InChIKeyWSLMPOZEVMJTLQ-OCCSQVGLSA-N
XLogP5.43
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
CID 170584878
CID 170584878
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
CID 170335754
tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
CID 170335825
tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
CID 170335614
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 167364120
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335662
6-[(2S)-2-aminopropyl]-4-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidine-2,7-dicarbonitrile;tert-butyl N-[2,7-dicyano-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-d]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 175805516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate (CID 170337887) is tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate is C#Cc1nc(NCc2cccs2)c2oc(C[C@H](F)[C@@H](C)NC(=O)OC(C)(C)C)c(Br)c2n1.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate?
The InChIKey is WSLMPOZEVMJTLQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H24BrFN4O3S/c1-6-16-27-18-17(23)15(10-14(24)12(2)26-21(29)31-22(3,4)5)30-19(18)20(28-16)25-11-13-8-7-9-32-13/h1,7-9,12,14H,10-11H2,2-5H3,(H,26,29)(H,25,27,28)/t12-,14+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate has a molecular weight of 523.43 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 170337887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).