tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C17H19ClFN5O2 — CID 154644287

IUPACtert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H19ClFN5O2/c1-17(2,3)26-16(25)23-5-4-10-11(23)7-24(10)15-9-6-20-14(18)12(19)13(9)21-8-22-15/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m1/s1
InChIKeyQKFFPURDYCTMQZ-GHMZBOCLSA-N
MW379.82 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 154644287) has the molecular formula C17H19ClFN5O2 and a molecular weight of 379.82 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID154644287
Molecular FormulaC17H19ClFN5O2
Molecular Weight379.82 g/mol
Exact Mass379.12
IUPAC Nametert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H19ClFN5O2/c1-17(2,3)26-16(25)23-5-4-10-11(23)7-24(10)15-9-6-20-14(18)12(19)13(9)21-8-22-15/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m1/s1
InChIKeyQKFFPURDYCTMQZ-GHMZBOCLSA-N
XLogP3.02
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 154644287) is tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(Cl)ncc12.
What is the InChIKey of tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QKFFPURDYCTMQZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19ClFN5O2/c1-17(2,3)26-16(25)23-5-4-10-11(23)7-24(10)15-9-6-20-14(18)12(19)13(9)21-8-22-15/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 379.82 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 154644287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).