4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine

C25H30N8O2 — CID 171493979

IUPAC4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine
SMILESCN.CN1CCCN(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CO)cc4)c3n2)CC1=O
InChIInChI=1S/C24H25N7O2.CH5N/c1-29-12-3-13-30(14-21(29)33)20-10-9-19-24(28-20)31(17-7-5-16(15-32)6-8-17)23(27-19)18-4-2-11-26-22(18)25;1-2/h2,4-11,32H,3,12-15H2,1H3,(H2,25,26);2H2,1H3
InChIKeyOONGELZTCFXJTA-UHFFFAOYSA-N
MW474.57 g/mol
LogP1.80
Rot. Bonds4

About 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine

4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine (PubChem CID 171493979) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine.

Molecular Properties

Compound Name4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine
PubChem CID171493979
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine
SMILESCN.CN1CCCN(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CO)cc4)c3n2)CC1=O
InChIInChI=1S/C24H25N7O2.CH5N/c1-29-12-3-13-30(14-21(29)33)20-10-9-19-24(28-20)31(17-7-5-16(15-32)6-8-17)23(27-19)18-4-2-11-26-22(18)25;1-2/h2,4-11,32H,3,12-15H2,1H3,(H2,25,26);2H2,1H3
InChIKeyOONGELZTCFXJTA-UHFFFAOYSA-N
XLogP1.80
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-(2-amino-3-pyridinyl)-5-(azetidin-1-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl methanesulfonate
CID 171494860
3-[3-[4-(aminomethyl)phenyl]-5-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 67305562
[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]carbamic acid
CID 174235787
3-[2-(2-amino-3-pyridinyl)-3-(4-ethylphenyl)imidazo[4,5-b]pyridin-5-yl]-1,3-oxazolidin-2-one;ethane
CID 171496245
[4-[2-(2-amino-3-pyridinyl)-5-(1,3-dimethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171495357
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171493964
[4-[2-(2-amino-3-pyridinyl)-5-(fluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171494619
[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol;ethane
CID 171495135
[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol;methane
CID 171495949
[4-[2-(2-amino-3-pyridinyl)-5-(1-propan-2-yltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171599297
[4-[2-(2-amino-3-pyridinyl)-5-(5-cyclopropyl-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171495649

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine?
The IUPAC name of 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine (CID 171493979) is 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine.
What is the SMILES notation for 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine?
The canonical SMILES for 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine is CN.CN1CCCN(c2ccc3nc(-c4cccnc4N)n(-c4ccc(CO)cc4)c3n2)CC1=O.
What is the InChIKey of 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine?
The InChIKey is OONGELZTCFXJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.CH5N/c1-29-12-3-13-30(14-21(29)33)20-10-9-19-24(28-20)31(17-7-5-16(15-32)6-8-17)23(27-19)18-4-2-11-26-22(18)25;1-2/h2,4-11,32H,3,12-15H2,1H3,(H2,25,26);2H2,1H3.
What are the key properties of 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine?
4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine has a molecular weight of 474.57 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methyl-1,4-diazepan-2-one;methanamine is sourced from PubChem (CID 171493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).