1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol

C24H28N6O2 — CID 68669565

IUPAC1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)cc(NC(O)CCO)nc21
InChIInChI=1S/C24H28N6O2/c1-16(2)30-15-27-23-20(13-21(29-24(23)30)28-22(32)10-12-31)26-14-17-6-8-18(9-7-17)19-5-3-4-11-25-19/h3-9,11,13,15-16,22,31-32H,10,12,14H2,1-2H3,(H2,26,28,29)
InChIKeyMUKCXCJJRNXHNW-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.80
Rot. Bonds9

About 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol

1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol (PubChem CID 68669565) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol
PubChem CID68669565
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)cc(NC(O)CCO)nc21
InChIInChI=1S/C24H28N6O2/c1-16(2)30-15-27-23-20(13-21(29-24(23)30)28-22(32)10-12-31)26-14-17-6-8-18(9-7-17)19-5-3-4-11-25-19/h3-9,11,13,15-16,22,31-32H,10,12,14H2,1-2H3,(H2,26,28,29)
InChIKeyMUKCXCJJRNXHNW-UHFFFAOYSA-N
XLogP3.80
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
CID 71719747
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
[(2R)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium
CID 140608449
[(2S)-1-[7-[(4-phenylphenyl)methylamino]-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]oxybutan-2-yl]azanium
CID 140608448
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
CID 171765919
2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
CID 166148550
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629

Frequently Asked Questions

What is the IUPAC name of 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol?
The IUPAC name of 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol (CID 68669565) is 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol.
What is the SMILES notation for 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol?
The canonical SMILES for 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)cc(NC(O)CCO)nc21.
What is the InChIKey of 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol?
The InChIKey is MUKCXCJJRNXHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16(2)30-15-27-23-20(13-21(29-24(23)30)28-22(32)10-12-31)26-14-17-6-8-18(9-7-17)19-5-3-4-11-25-19/h3-9,11,13,15-16,22,31-32H,10,12,14H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol?
1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol has a molecular weight of 432.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol is sourced from PubChem (CID 68669565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).