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

C28H31N7O2 — CID 68908634

IUPACtert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(-c2ccnc(NCc3ccccc3)c2)cc2nccn12
InChIInChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)35-18-21-14-22(35)17-34(21)26-32-23(15-25-30-11-12-33(25)26)20-9-10-29-24(13-20)31-16-19-7-5-4-6-8-19/h4-13,15,21-22H,14,16-18H2,1-3H3,(H,29,31)
InChIKeyRTIOUUGTMBWFTF-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.60
Rot. Bonds5

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

tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68908634) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68908634
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Nametert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(-c2ccnc(NCc3ccccc3)c2)cc2nccn12
InChIInChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)35-18-21-14-22(35)17-34(21)26-32-23(15-25-30-11-12-33(25)26)20-9-10-29-24(13-20)31-16-19-7-5-4-6-8-19/h4-13,15,21-22H,14,16-18H2,1-3H3,(H,29,31)
InChIKeyRTIOUUGTMBWFTF-UHFFFAOYSA-N
XLogP4.60
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68908634) is tert-butyl 5-[7-[2-(benzylamino)-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 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1nc(-c2ccnc(NCc3ccccc3)c2)cc2nccn12.
What is the InChIKey of tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RTIOUUGTMBWFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)35-18-21-14-22(35)17-34(21)26-32-23(15-25-30-11-12-33(25)26)20-9-10-29-24(13-20)31-16-19-7-5-4-6-8-19/h4-13,15,21-22H,14,16-18H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-[2-(benzylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68908634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).