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

C78H95Cl2N15O3 — CID 158697498

IUPAC5-[(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]([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/3C26H31N5O.2ClH/c3*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;;/h3*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t3*22-;;/m100../s1
InChIKeyROKHMGBPXSOWDN-OVCAFQLSSA-N
MW1361.63 g/mol
LogP8.80
Rot. Bonds27

About 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-[(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 158697498) has the molecular formula C78H95Cl2N15O3 and a molecular weight of 1361.63 g/mol. Its IUPAC name is 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-[(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 CID158697498
Molecular FormulaC78H95Cl2N15O3
Molecular Weight1361.63 g/mol
Exact Mass1359.71
IUPAC Name5-[(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]([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/3C26H31N5O.2ClH/c3*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;;/h3*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t3*22-;;/m100../s1
InChIKeyROKHMGBPXSOWDN-OVCAFQLSSA-N
XLogP8.80
TPSA237.21 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.63
LogP ≤ 58.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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

3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine
CID 44814464
5-[6-(methylamino)pyrazin-2-yl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155537712
N-tert-butyl-8-[2-(2-morpholin-4-ylethoxy)phenyl]-3-(2-morpholin-4-ylethyl)imidazo[2,1-f]purin-7-amine
CID 155546666
2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117082791
2-(6-methoxy-3-pyridinyl)-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117083762
N-[(1S)-1-[5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 69097656
N-(6-ethoxy-3-pyridinyl)-5-fluoro-4-(6-phenylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 156287184
9-[[6-(1-Azabicyclo[2.2.1]heptan-3-ylmethoxy)-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 166713717
3-[2-[[3-Amino-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-methylamino]ethyl-methylamino]-1-[[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]propan-1-ol
CID 169611003
2-(2-methoxy-3-pyridinyl)-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-9-(oxan-2-yl)purin-6-amine
CID 176342660
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-9-(oxan-2-yl)purin-6-amine
CID 176342714

Frequently Asked Questions

What is the IUPAC name of 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-[(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 158697498) is 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-[(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-[(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]([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-[(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 ROKHMGBPXSOWDN-OVCAFQLSSA-N. The full InChI is InChI=1S/3C26H31N5O.2ClH/c3*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;;/h3*5-14,17-18,22H,4,15-16,27H2,1-3H3,(H,28,30);2*1H/t3*22-;;/m100../s1.
What are the key properties of 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-[(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 1361.63 g/mol, XLogP of 8.80, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158697498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).