[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

C26H36N8O — CID 171495135

IUPAC[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
SMILESCC.CC.CCN(N)/C=C(\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2n1
InChIInChI=1S/C22H24N8O.2C2H6/c1-2-29(25)12-17(23)18-9-10-19-22(27-18)30(15-7-5-14(13-31)6-8-15)21(28-19)16-4-3-11-26-20(16)24;2*1-2/h3-12,31H,2,13,23,25H2,1H3,(H2,24,26);2*1-2H3/b17-12-;;
InChIKeyYTMRDVCGLIUNQZ-GYMWKSPMSA-N
MW476.63 g/mol
LogP4.06
Rot. Bonds6

About [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

[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 (PubChem CID 171495135) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171495135
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name[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
SMILESCC.CC.CCN(N)/C=C(\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2n1
InChIInChI=1S/C22H24N8O.2C2H6/c1-2-29(25)12-17(23)18-9-10-19-22(27-18)30(15-7-5-14(13-31)6-8-15)21(28-19)16-4-3-11-26-20(16)24;2*1-2/h3-12,31H,2,13,23,25H2,1H3,(H2,24,26);2*1-2H3/b17-12-;;
InChIKeyYTMRDVCGLIUNQZ-GYMWKSPMSA-N
XLogP4.06
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC.CC.CCN(N)/C=C(\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CO)cc3)c2n1.
What is the InChIKey of [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?
The InChIKey is YTMRDVCGLIUNQZ-GYMWKSPMSA-N. The full InChI is InChI=1S/C22H24N8O.2C2H6/c1-2-29(25)12-17(23)18-9-10-19-22(27-18)30(15-7-5-14(13-31)6-8-15)21(28-19)16-4-3-11-26-20(16)24;2*1-2/h3-12,31H,2,13,23,25H2,1H3,(H2,24,26);2*1-2H3/b17-12-;;.
What are the key properties of [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?
[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 has a molecular weight of 476.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171495135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).