3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

C26H30N8O2 — CID 177195401

IUPAC3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(Nc4nccc(C)n4)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C26H30N8O2/c1-14-5-6-20(35)16(3)23(14)36-25-22-18(11-21(33-25)34-10-8-17(13-34)28-4)19(12-30-24(22)27)32-26-29-9-7-15(2)31-26/h5-7,9,11-12,17,28,35H,8,10,13H2,1-4H3,(H2,27,30)(H,29,31,32)/t17-/m1/s1
InChIKeyPSJSNBYLLVAAIN-QGZVFWFLSA-N
MW486.58 g/mol
LogP3.97
Rot. Bonds6

About 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (PubChem CID 177195401) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
PubChem CID177195401
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(Nc4nccc(C)n4)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C26H30N8O2/c1-14-5-6-20(35)16(3)23(14)36-25-22-18(11-21(33-25)34-10-8-17(13-34)28-4)19(12-30-24(22)27)32-26-29-9-7-15(2)31-26/h5-7,9,11-12,17,28,35H,8,10,13H2,1-4H3,(H2,27,30)(H,29,31,32)/t17-/m1/s1
InChIKeyPSJSNBYLLVAAIN-QGZVFWFLSA-N
XLogP3.97
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol with MolForge

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Related Compounds

N6-[(2,4,6-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479414
[5-[2-imidazol-1-yl-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 24998178
N-[(2,4-dimethoxyphenyl)methyl]-6-pyridin-3-ylquinazolin-4-amine
CID 3232747
N-[3-(1H-imidazol-1-yl)propyl]-5,7-dimethoxy-4-methyl-2-quinolinamine
CID 31196666
6-(2,4-dimethoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155548061
4-[(2,4-Dimethoxyphenyl)methyl]-2-piperazin-1-ylpyrido[3,2-d]pyrimidine
CID 155556168
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
4-[3-[5-Methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]morpholine
CID 168288567
[2-methoxy-5-[2-(2-methylimidazol-1-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000049
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25001062
[5-[2-(2-iodoimidazol-1-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 58279507
[5-[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 59703374

Frequently Asked Questions

What is the IUPAC name of 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The IUPAC name of 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (CID 177195401) is 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The canonical SMILES for 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is CN[C@@H]1CCN(c2cc3c(Nc4nccc(C)n4)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1.
What is the InChIKey of 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The InChIKey is PSJSNBYLLVAAIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-14-5-6-20(35)16(3)23(14)36-25-22-18(11-21(33-25)34-10-8-17(13-34)28-4)19(12-30-24(22)27)32-26-29-9-7-15(2)31-26/h5-7,9,11-12,17,28,35H,8,10,13H2,1-4H3,(H2,27,30)(H,29,31,32)/t17-/m1/s1.
What are the key properties of 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol has a molecular weight of 486.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-[(4-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is sourced from PubChem (CID 177195401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).