4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C28H34N7+ — CID 143082458

IUPAC4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2cc3nccn3c([NH+]3CC4CC3CN4C(C)(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C28H33N7/c1-19(20-8-6-5-7-9-20)31-25-14-21(10-11-29-25)24-16-26-30-12-13-33(26)27(32-24)34-17-23-15-22(34)18-35(23)28(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,29,31)/p+1/t19-,22?,23?/m0/s1
InChIKeyBRIYHAYUDAJLJV-BVVFMGSASA-O
MW468.63 g/mol
LogP3.74
Rot. Bonds5

About 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 143082458) has the molecular formula C28H34N7+ and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID143082458
Molecular FormulaC28H34N7+
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2cc3nccn3c([NH+]3CC4CC3CN4C(C)(C)C)n2)ccn1)c1ccccc1
InChIInChI=1S/C28H33N7/c1-19(20-8-6-5-7-9-20)31-25-14-21(10-11-29-25)24-16-26-30-12-13-33(26)27(32-24)34-17-23-15-22(34)18-35(23)28(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,29,31)/p+1/t19-,22?,23?/m0/s1
InChIKeyBRIYHAYUDAJLJV-BVVFMGSASA-O
XLogP3.74
TPSA62.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 143082458) is 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-c2cc3nccn3c([NH+]3CC4CC3CN4C(C)(C)C)n2)ccn1)c1ccccc1.
What is the InChIKey of 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is BRIYHAYUDAJLJV-BVVFMGSASA-O. The full InChI is InChI=1S/C28H33N7/c1-19(20-8-6-5-7-9-20)31-25-14-21(10-11-29-25)24-16-26-30-12-13-33(26)27(32-24)34-17-23-15-22(34)18-35(23)28(2,3)4/h5-14,16,19,22-23H,15,17-18H2,1-4H3,(H,29,31)/p+1/t19-,22?,23?/m0/s1.
What are the key properties of 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 468.63 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 143082458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).