tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H26FN7O4 — CID 134131905

IUPACtert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Nc1ncnc(Nc3ccc(C#N)cc3F)c1[N+](=O)[O-])C2
InChIInChI=1S/C23H26FN7O4/c1-23(2,3)35-22(32)30-15-5-6-16(30)10-14(9-15)28-20-19(31(33)34)21(27-12-26-20)29-18-7-4-13(11-25)8-17(18)24/h4,7-8,12,14-16H,5-6,9-10H2,1-3H3,(H2,26,27,28,29)/t15-,16-/m1/s1
InChIKeyKHDPLXJUOAAQAR-HZPDHXFCSA-N
MW483.50 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134131905) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134131905
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Nametert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Nc1ncnc(Nc3ccc(C#N)cc3F)c1[N+](=O)[O-])C2
InChIInChI=1S/C23H26FN7O4/c1-23(2,3)35-22(32)30-15-5-6-16(30)10-14(9-15)28-20-19(31(33)34)21(27-12-26-20)29-18-7-4-13(11-25)8-17(18)24/h4,7-8,12,14-16H,5-6,9-10H2,1-3H3,(H2,26,27,28,29)/t15-,16-/m1/s1
InChIKeyKHDPLXJUOAAQAR-HZPDHXFCSA-N
XLogP4.48
TPSA146.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 134131905) is tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Nc1ncnc(Nc3ccc(C#N)cc3F)c1[N+](=O)[O-])C2.
What is the InChIKey of tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KHDPLXJUOAAQAR-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-23(2,3)35-22(32)30-15-5-6-16(30)10-14(9-15)28-20-19(31(33)34)21(27-12-26-20)29-18-7-4-13(11-25)8-17(18)24/h4,7-8,12,14-16H,5-6,9-10H2,1-3H3,(H2,26,27,28,29)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134131905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).