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

C22H27N5O2 — CID 177195431

IUPAC3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(C)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C22H27N5O2/c1-12-5-6-17(28)14(3)20(12)29-22-19-16(13(2)10-25-21(19)23)9-18(26-22)27-8-7-15(11-27)24-4/h5-6,9-10,15,24,28H,7-8,11H2,1-4H3,(H2,23,25)/t15-/m1/s1
InChIKeyJLAQKIZUZBLMHU-OAHLLOKOSA-N
MW393.49 g/mol
LogP3.43
Rot. Bonds4

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

3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (PubChem CID 177195431) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
PubChem CID177195431
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(C)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C22H27N5O2/c1-12-5-6-17(28)14(3)20(12)29-22-19-16(13(2)10-25-21(19)23)9-18(26-22)27-8-7-15(11-27)24-4/h5-6,9-10,15,24,28H,7-8,11H2,1-4H3,(H2,23,25)/t15-/m1/s1
InChIKeyJLAQKIZUZBLMHU-OAHLLOKOSA-N
XLogP3.43
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N6-[(2,4,6-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479414
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7-hydroxychromen-2-one
CID 121417662
8-[(3R)-2-amino-1-fluoroheptan-3-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122585195
(3R)-3-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]pyrrolidine-1-carboxylic acid
CID 156317283
7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-1-[(3R)-pyrrolidin-3-yl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 156344463
7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-1-[(3S)-pyrrolidin-3-yl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590523
7-[1-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 177195403
7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 177195503
3-[4-Amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195507
7-[1-(Difluoromethyl)imidazol-4-yl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 177195522
3-[4-Amino-7-[3-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195547
7-[3-(Difluoromethyl)imidazol-4-yl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 177195608

Frequently Asked Questions

What is the IUPAC name of 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The IUPAC name of 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (CID 177195431) is 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The canonical SMILES for 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is CN[C@@H]1CCN(c2cc3c(C)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1.
What is the InChIKey of 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The InChIKey is JLAQKIZUZBLMHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-12-5-6-17(28)14(3)20(12)29-22-19-16(13(2)10-25-21(19)23)9-18(26-22)27-8-7-15(11-27)24-4/h5-6,9-10,15,24,28H,7-8,11H2,1-4H3,(H2,23,25)/t15-/m1/s1.
What are the key properties of 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol has a molecular weight of 393.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-amino-5-methyl-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is sourced from PubChem (CID 177195431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).