tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H35N7O2 — CID 68908689

IUPACtert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C(C)Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1
InChIInChI=1S/C26H35N7O2/c1-16(2)17(3)29-22-11-18(7-8-27-22)21-13-23-28-9-10-31(23)24(30-21)32-14-20-12-19(32)15-33(20)25(34)35-26(4,5)6/h7-11,13,16-17,19-20H,12,14-15H2,1-6H3,(H,27,29)
InChIKeyGJHFUWZBTZJSCZ-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68908689) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-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-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68908689
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Nametert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C(C)Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1
InChIInChI=1S/C26H35N7O2/c1-16(2)17(3)29-22-11-18(7-8-27-22)21-13-23-28-9-10-31(23)24(30-21)32-14-20-12-19(32)15-33(20)25(34)35-26(4,5)6/h7-11,13,16-17,19-20H,12,14-15H2,1-6H3,(H,27,29)
InChIKeyGJHFUWZBTZJSCZ-UHFFFAOYSA-N
XLogP4.45
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-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-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68908689) is tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-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-(3-methylbutan-2-ylamino)-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-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)C(C)Nc1cc(-c2cc3nccn3c(N3CC4CC3CN4C(=O)OC(C)(C)C)n2)ccn1.
What is the InChIKey of tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GJHFUWZBTZJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-16(2)17(3)29-22-11-18(7-8-27-22)21-13-23-28-9-10-31(23)24(30-21)32-14-20-12-19(32)15-33(20)25(34)35-26(4,5)6/h7-11,13,16-17,19-20H,12,14-15H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[7-[2-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.45, 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-(3-methylbutan-2-ylamino)-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68908689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).