tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H23ClN6O2 — CID 86600291

IUPACtert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)cc2nccn12
InChIInChI=1S/C21H23ClN6O2/c1-21(2,3)30-20(29)28-12-14-9-15(28)11-27(14)19-25-16(10-18-24-6-7-26(18)19)13-4-5-23-17(22)8-13/h4-8,10,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyDRCWDHQXGIVRKV-GJZGRUSLSA-N
MW426.91 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86600291) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86600291
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Nametert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)cc2nccn12
InChIInChI=1S/C21H23ClN6O2/c1-21(2,3)30-20(29)28-12-14-9-15(28)11-27(14)19-25-16(10-18-24-6-7-26(18)19)13-4-5-23-17(22)8-13/h4-8,10,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyDRCWDHQXGIVRKV-GJZGRUSLSA-N
XLogP3.64
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 86600291) is tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)cc2nccn12.
What is the InChIKey of tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DRCWDHQXGIVRKV-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-21(2,3)30-20(29)28-12-14-9-15(28)11-27(14)19-25-16(10-18-24-6-7-26(18)19)13-4-5-23-17(22)8-13/h4-8,10,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 426.91 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[7-(2-chloro-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86600291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).