[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium

C26H32N5O+ — CID 140608449

IUPAC[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium
SMILESCC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H31N5O/c1-4-22(27)16-32-24-14-23(25-26(30-24)31(17-29-25)18(2)3)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30)/p+1/t22-/m1/s1
InChIKeyGTXSHDYMCRWSDY-JOCHJYFZSA-O
MW430.58 g/mol
LogP4.69
Rot. Bonds9

About [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium

[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium (PubChem CID 140608449) has the molecular formula C26H32N5O+ and a molecular weight of 430.58 g/mol. Its IUPAC name is [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium
PubChem CID140608449
Molecular FormulaC26H32N5O+
Molecular Weight430.58 g/mol
Exact Mass430.26
IUPAC Name[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium
SMILESCC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H31N5O/c1-4-22(27)16-32-24-14-23(25-26(30-24)31(17-29-25)18(2)3)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30)/p+1/t22-/m1/s1
InChIKeyGTXSHDYMCRWSDY-JOCHJYFZSA-O
XLogP4.69
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium?
The IUPAC name of [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium (CID 140608449) is [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium is CC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium?
The InChIKey is GTXSHDYMCRWSDY-JOCHJYFZSA-O. The full InChI is InChI=1S/C26H31N5O/c1-4-22(27)16-32-24-14-23(25-26(30-24)31(17-29-25)18(2)3)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30)/p+1/t22-/m1/s1.
What are the key properties of [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium?
[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium has a molecular weight of 430.58 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium is sourced from PubChem (CID 140608449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).