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

C21H24ClN5O2 — CID 177195490

IUPAC3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(Cl)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C21H24ClN5O2/c1-11-4-5-16(28)12(2)19(11)29-21-18-14(15(22)9-25-20(18)23)8-17(26-21)27-7-6-13(10-27)24-3/h4-5,8-9,13,24,28H,6-7,10H2,1-3H3,(H2,23,25)/t13-/m1/s1
InChIKeyMGRNIUWOCQBATJ-CYBMUJFWSA-N
MW413.91 g/mol
LogP3.78
Rot. Bonds4

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

3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (PubChem CID 177195490) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
PubChem CID177195490
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCN[C@@H]1CCN(c2cc3c(Cl)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1
InChIInChI=1S/C21H24ClN5O2/c1-11-4-5-16(28)12(2)19(11)29-21-18-14(15(22)9-25-20(18)23)8-17(26-21)27-7-6-13(10-27)24-3/h4-5,8-9,13,24,28H,6-7,10H2,1-3H3,(H2,23,25)/t13-/m1/s1
InChIKeyMGRNIUWOCQBATJ-CYBMUJFWSA-N
XLogP3.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-6-methoxypyridin-2-yl)-5-isopropoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine
CID 44405756
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
CID 137139780
3-[4-Amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195507
3-[4-Amino-7-[3-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195547
1-[1-(3-Chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
CID 109724219
N-(5-chloro-2-methoxy-4-pyridinyl)-5-propan-2-yloxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-amine
CID 69976499
N-(5-chloro-2-methoxy-4-pyridinyl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 91433483
(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
CID 122585255
2-[[7-Chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
CID 122585256
(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 122585368
2-[[7-Chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 122585371
(2S)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 122585380

Frequently Asked Questions

What is the IUPAC name of 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The IUPAC name of 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (CID 177195490) is 3-[[8-amino-5-chloro-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-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The canonical SMILES for 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is CN[C@@H]1CCN(c2cc3c(Cl)cnc(N)c3c(Oc3c(C)ccc(O)c3C)n2)C1.
What is the InChIKey of 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The InChIKey is MGRNIUWOCQBATJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-11-4-5-16(28)12(2)19(11)29-21-18-14(15(22)9-25-20(18)23)8-17(26-21)27-7-6-13(10-27)24-3/h4-5,8-9,13,24,28H,6-7,10H2,1-3H3,(H2,23,25)/t13-/m1/s1.
What are the key properties of 3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol has a molecular weight of 413.91 g/mol, XLogP of 3.78, 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-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is sourced from PubChem (CID 177195490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).