5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane

C28H45N5 — CID 143015258

IUPAC5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane
SMILESC=Nc1cc(-c2nc3c(C)cn(C(CC)CC)c3cc2C)c(CC)nc1NCC.CC.CC
InChIInChI=1S/C24H33N5.2C2H6/c1-8-17(9-2)29-14-16(6)23-21(29)12-15(5)22(28-23)18-13-20(25-7)24(26-11-4)27-19(18)10-3;2*1-2/h12-14,17H,7-11H2,1-6H3,(H,26,27);2*1-2H3
InChIKeyFXJXREMPNJOEBT-UHFFFAOYSA-N
MW451.70 g/mol
LogP8.45
Rot. Bonds8

About 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane

5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane (PubChem CID 143015258) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane.

Molecular Properties

Compound Name5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane
PubChem CID143015258
Molecular FormulaC28H45N5
Molecular Weight451.70 g/mol
Exact Mass451.37
IUPAC Name5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane
SMILESC=Nc1cc(-c2nc3c(C)cn(C(CC)CC)c3cc2C)c(CC)nc1NCC.CC.CC
InChIInChI=1S/C24H33N5.2C2H6/c1-8-17(9-2)29-14-16(6)23-21(29)12-15(5)22(28-23)18-13-20(25-7)24(26-11-4)27-19(18)10-3;2*1-2/h12-14,17H,7-11H2,1-6H3,(H,26,27);2*1-2H3
InChIKeyFXJXREMPNJOEBT-UHFFFAOYSA-N
XLogP8.45
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-diethyl-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58703043
5-(2-ethyl-6-methoxy-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58702800
3-[1-[(2R)-1-methoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 58703019
3-[1-[(2R)-1-methoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,6-di(propan-2-yl)pyridin-2-amine
CID 24788716
3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 69447678
[3-[1-[(2S)-1-ethoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69435818
5-(3-butan-2-yl-1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 71083875
1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58703226
2-[5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol
CID 69453954
1-(1-fluorobutan-2-yl)-3,6-dimethyl-5-(6-propan-2-yl-3-pyridinyl)pyrrolo[3,2-b]pyridine
CID 69449550
1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702847
4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol
CID 24990228

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane?
The IUPAC name of 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane (CID 143015258) is 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane.
What is the SMILES notation for 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane?
The canonical SMILES for 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane is C=Nc1cc(-c2nc3c(C)cn(C(CC)CC)c3cc2C)c(CC)nc1NCC.CC.CC.
What is the InChIKey of 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane?
The InChIKey is FXJXREMPNJOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5.2C2H6/c1-8-17(9-2)29-14-16(6)23-21(29)12-15(5)22(28-23)18-13-20(25-7)24(26-11-4)27-19(18)10-3;2*1-2/h12-14,17H,7-11H2,1-6H3,(H,26,27);2*1-2H3.
What are the key properties of 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane?
5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane has a molecular weight of 451.70 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-N,6-diethyl-3-(methylideneamino)pyridin-2-amine;ethane is sourced from PubChem (CID 143015258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).