tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine

C48H41N15O2 — CID 67470919

IUPACtert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine
SMILESCCc1nn(C(=O)OC(C)(C)C)c2cc(-c3ccc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12.Nc1ncc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C29H27N7O2.C19H14N8/c1-5-22-21-10-9-20(16-26(21)36(33-22)28(37)38-29(2,3)4)24-12-13-25-27(31-24)35(34-32-25)17-18-8-11-23-19(15-18)7-6-14-30-23;20-19-22-9-14(10-23-19)16-5-6-17-18(24-16)27(26-25-17)11-12-3-4-15-13(8-12)2-1-7-21-15/h6-16H,5,17H2,1-4H3;1-10H,11H2,(H2,20,22,23)
InChIKeyJVNVMZTUWSYYDX-UHFFFAOYSA-N
MW859.96 g/mol
LogP8.25
Rot. Bonds7

About tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine

tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 67470919) has the molecular formula C48H41N15O2 and a molecular weight of 859.96 g/mol. Its IUPAC name is tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine
PubChem CID67470919
Molecular FormulaC48H41N15O2
Molecular Weight859.96 g/mol
Exact Mass859.36
IUPAC Nametert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine
SMILESCCc1nn(C(=O)OC(C)(C)C)c2cc(-c3ccc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12.Nc1ncc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C29H27N7O2.C19H14N8/c1-5-22-21-10-9-20(16-26(21)36(33-22)28(37)38-29(2,3)4)24-12-13-25-27(31-24)35(34-32-25)17-18-8-11-23-19(15-18)7-6-14-30-23;20-19-22-9-14(10-23-19)16-5-6-17-18(24-16)27(26-25-17)11-12-3-4-15-13(8-12)2-1-7-21-15/h6-16H,5,17H2,1-4H3;1-10H,11H2,(H2,20,22,23)
InChIKeyJVNVMZTUWSYYDX-UHFFFAOYSA-N
XLogP8.25
TPSA208.90 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.96
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine (CID 67470919) is tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine is CCc1nn(C(=O)OC(C)(C)C)c2cc(-c3ccc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12.Nc1ncc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.
What is the InChIKey of tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is JVNVMZTUWSYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2.C19H14N8/c1-5-22-21-10-9-20(16-26(21)36(33-22)28(37)38-29(2,3)4)24-12-13-25-27(31-24)35(34-32-25)17-18-8-11-23-19(15-18)7-6-14-30-23;20-19-22-9-14(10-23-19)16-5-6-17-18(24-16)27(26-25-17)11-12-3-4-15-13(8-12)2-1-7-21-15/h6-16H,5,17H2,1-4H3;1-10H,11H2,(H2,20,22,23).
What are the key properties of tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine?
tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 859.96 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-6-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]indazole-1-carboxylate;5-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 67470919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).