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

C29H33N7O2 — CID 68908464

IUPACtert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C29H33N7O2/c1-19(20-8-6-5-7-9-20)32-25-14-21(10-11-30-25)24-16-26-31-12-13-34(26)27(33-24)35-17-23-15-22(35)18-36(23)28(37)38-29(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,30,32)
InChIKeyLIZVWJJFLOXLII-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.16
Rot. Bonds5

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

tert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68908464) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-(1-phenylethylamino)-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-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68908464
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Nametert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C29H33N7O2/c1-19(20-8-6-5-7-9-20)32-25-14-21(10-11-30-25)24-16-26-31-12-13-34(26)27(33-24)35-17-23-15-22(35)18-36(23)28(37)38-29(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,30,32)
InChIKeyLIZVWJJFLOXLII-UHFFFAOYSA-N
XLogP5.16
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-(1-phenylethylamino)-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-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68908464) is tert-butyl 5-[7-[2-(1-phenylethylamino)-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-(1-phenylethylamino)-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-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LIZVWJJFLOXLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-19(20-8-6-5-7-9-20)32-25-14-21(10-11-30-25)24-16-26-31-12-13-34(26)27(33-24)35-17-23-15-22(35)18-36(23)28(37)38-29(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[7-[2-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.16, 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-(1-phenylethylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68908464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).