tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

C38H30Cl2N14O4 — CID 162253902

IUPACtert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCC(C)(C)OC(=O)n1ccc2cc(Cl)cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)c21.Nc1nc(-c2ccco2)c2nnn(-c3cc(Cl)cc4cc[nH]c34)c2n1
InChIInChI=1S/C22H20ClN7O3.C16H10ClN7O/c1-22(2,3)33-21(31)29-7-6-12-9-14(23)10-13(18(12)29)11-30-19-17(27-28-30)16(25-20(24)26-19)15-5-4-8-32-15;17-9-6-8-3-4-19-12(8)10(7-9)24-15-14(22-23-24)13(20-16(18)21-15)11-2-1-5-25-11/h4-10H,11H2,1-3H3,(H2,24,25,26);1-7,19H,(H2,18,20,21)
InChIKeyZYIQPJYRYLSUOB-UHFFFAOYSA-N
MW817.66 g/mol
LogP7.69
Rot. Bonds5

About tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 162253902) has the molecular formula C38H30Cl2N14O4 and a molecular weight of 817.66 g/mol. Its IUPAC name is tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Nametert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID162253902
Molecular FormulaC38H30Cl2N14O4
Molecular Weight817.66 g/mol
Exact Mass816.20
IUPAC Nametert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCC(C)(C)OC(=O)n1ccc2cc(Cl)cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)c21.Nc1nc(-c2ccco2)c2nnn(-c3cc(Cl)cc4cc[nH]c34)c2n1
InChIInChI=1S/C22H20ClN7O3.C16H10ClN7O/c1-22(2,3)33-21(31)29-7-6-12-9-14(23)10-13(18(12)29)11-30-19-17(27-28-30)16(25-20(24)26-19)15-5-4-8-32-15;17-9-6-8-3-4-19-12(8)10(7-9)24-15-14(22-23-24)13(20-16(18)21-15)11-2-1-5-25-11/h4-10H,11H2,1-3H3,(H2,24,25,26);1-7,19H,(H2,18,20,21)
InChIKeyZYIQPJYRYLSUOB-UHFFFAOYSA-N
XLogP7.69
TPSA238.32 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.66
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(6-fluoro-1H-indol-5-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;7-(furan-2-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]triazolo[4,5-d]pyrimidin-5-amine
CID 159591993
3-[(5-chloro-1H-indol-7-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 10109451
3-[(7-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 10270227
3-(6-chloro-1H-indol-5-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 21874560
Tert-butyl 4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
CID 21874572
tert-butyl 6-(5-amino-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-3-ylmethyl)indole-1-carboxylate
CID 21874612
3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 21874678
3-(7-chloro-1H-indol-5-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 21874689
Tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
CID 21874695
Tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
CID 21874710
Tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate
CID 21874736
3-(4-chloro-1H-indol-5-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 21874738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 162253902) is tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is CC(C)(C)OC(=O)n1ccc2cc(Cl)cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)c21.Nc1nc(-c2ccco2)c2nnn(-c3cc(Cl)cc4cc[nH]c34)c2n1.
What is the InChIKey of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is ZYIQPJYRYLSUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3.C16H10ClN7O/c1-22(2,3)33-21(31)29-7-6-12-9-14(23)10-13(18(12)29)11-30-19-17(27-28-30)16(25-20(24)26-19)15-5-4-8-32-15;17-9-6-8-3-4-19-12(8)10(7-9)24-15-14(22-23-24)13(20-16(18)21-15)11-2-1-5-25-11/h4-10H,11H2,1-3H3,(H2,24,25,26);1-7,19H,(H2,18,20,21).
What are the key properties of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 817.66 g/mol, XLogP of 7.69, 5 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-chloroindole-1-carboxylate;3-(5-chloro-1H-indol-7-yl)-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 162253902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).