5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride

C104H126Cl2N20O4 — CID 157245774

IUPAC5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride
SMILESCC[C@@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.[Cl-].[Cl-]
InChIInChI=1S/4C26H31N5O.2ClH/c4*1-4-22(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;;/h4*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t4*22-;;/m1100../s1
InChIKeyPAXFQTLGJYJSIV-XKSSREJRSA-N
MW1791.19 g/mol
LogP14.20
Rot. Bonds36

About 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride

5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride (PubChem CID 157245774) has the molecular formula C104H126Cl2N20O4 and a molecular weight of 1791.19 g/mol. Its IUPAC name is 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride.

Molecular Properties

Compound Name5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride
PubChem CID157245774
Molecular FormulaC104H126Cl2N20O4
Molecular Weight1791.19 g/mol
Exact Mass1788.96
IUPAC Name5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride
SMILESCC[C@@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.[Cl-].[Cl-]
InChIInChI=1S/4C26H31N5O.2ClH/c4*1-4-22(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;;/h4*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t4*22-;;/m1100../s1
InChIKeyPAXFQTLGJYJSIV-XKSSREJRSA-N
XLogP14.20
TPSA315.20 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.19
LogP ≤ 514.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride with MolForge

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Related Compounds

8-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylimidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylimidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(2-methyl-6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-amine
CID 160143057
2-[[9-Ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160516648
2-[[9-Ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 162158366
4-[5-[5-(2-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 57832664
4-[5-[5-(3-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 57832673
6-Phenoxy-9-[5-[4-[6-(6-phenoxypurin-9-yl)-3-pyridinyl]phenyl]-2-pyridinyl]purine
CID 60105036
5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
CID 66599963
n5-Benzyl-n2-(6-methoxypyridin-3-yl)-3-(2-methyl-9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)pyridine-2,5-diamine
CID 66599964
N-(6-methoxypyridin-3-yl)-3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)-5-morpholinopyridin-2amine
CID 66600187
(S)-{4-[5-(5-(2-Phenoxy-ethyl)-(1S,4S)-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-imidazo[1,2-c]pyrimidin-7-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
CID 68905909
4-[5-[(1S,4S)-5-(2-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-(1-phenylethyl)pyridin-2-amine
CID 68905911
(S)-{4-[5-(5-(2-Phenoxy-propyl)-(1S,4S)-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-imidazo[1,2-c]pyrimidin-7-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
CID 68906135

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride?
The IUPAC name of 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride (CID 157245774) is 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride.
What is the SMILES notation for 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride?
The canonical SMILES for 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride is CC[C@@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](N)COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC[C@H]([NH3+])COc1cc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.[Cl-].[Cl-].
What is the InChIKey of 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride?
The InChIKey is PAXFQTLGJYJSIV-XKSSREJRSA-N. The full InChI is InChI=1S/4C26H31N5O.2ClH/c4*1-4-22(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;;/h4*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t4*22-;;/m1100../s1.
What are the key properties of 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride?
5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride has a molecular weight of 1791.19 g/mol, XLogP of 14.20, 36 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-[(2S)-2-aminobutoxy]-N-[(4-phenylphenyl)methyl]-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium;dichloride is sourced from PubChem (CID 157245774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).