1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine

C25H32N6O — CID 170013676

IUPAC1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine
SMILESC/N=C/c1cc(-c2ccc3cc(N4CCC(NC(C)(C)C)C4)cnc3n2)c(OC)cc1N
InChIInChI=1S/C25H32N6O/c1-25(2,3)30-18-8-9-31(15-18)19-10-16-6-7-22(29-24(16)28-14-19)20-11-17(13-27-4)21(26)12-23(20)32-5/h6-7,10-14,18,30H,8-9,15,26H2,1-5H3/b27-13+
InChIKeyZMQXJXBDKWBYDE-UVHMKAGCSA-N
MW432.57 g/mol
LogP3.90
Rot. Bonds5

About 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine

1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine (PubChem CID 170013676) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine
PubChem CID170013676
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine
SMILESC/N=C/c1cc(-c2ccc3cc(N4CCC(NC(C)(C)C)C4)cnc3n2)c(OC)cc1N
InChIInChI=1S/C25H32N6O/c1-25(2,3)30-18-8-9-31(15-18)19-10-16-6-7-22(29-24(16)28-14-19)20-11-17(13-27-4)21(26)12-23(20)32-5/h6-7,10-14,18,30H,8-9,15,26H2,1-5H3/b27-13+
InChIKeyZMQXJXBDKWBYDE-UVHMKAGCSA-N
XLogP3.90
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-5-methoxy-2-(methyliminomethyl)pyridin-3-amine
CID 170011901
6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-methyl-4-(methyliminomethyl)pyridin-3-amine
CID 162433805
3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol
CID 170013460
(3R)-N-tert-butyl-1-[6-(2-methylpropyl)-3-pyridinyl]pyrrolidin-3-amine
CID 139363260
N-tert-butyl-1-[6-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-amine
CID 162433469
6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-(hydroxymethyl)-1,3-benzoxazol-5-ol
CID 168977833
5-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-methylindazol-6-ol
CID 162433822
5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline
CID 168978326
5-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
CID 162433576
N-tert-butyl-1-(6-trimethylstannyl-1,5-naphthyridin-2-yl)pyrrolidin-3-amine
CID 162433618
6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-1,2-dimethylbenzimidazol-5-ol
CID 168977780
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine?
The IUPAC name of 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine (CID 170013676) is 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine.
What is the SMILES notation for 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine?
The canonical SMILES for 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine is C/N=C/c1cc(-c2ccc3cc(N4CCC(NC(C)(C)C)C4)cnc3n2)c(OC)cc1N.
What is the InChIKey of 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine?
The InChIKey is ZMQXJXBDKWBYDE-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H32N6O/c1-25(2,3)30-18-8-9-31(15-18)19-10-16-6-7-22(29-24(16)28-14-19)20-11-17(13-27-4)21(26)12-23(20)32-5/h6-7,10-14,18,30H,8-9,15,26H2,1-5H3/b27-13+.
What are the key properties of 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine?
1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine has a molecular weight of 432.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine is sourced from PubChem (CID 170013676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).