N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C35H38N14O4S2 — CID 123418179

IUPACN-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NC(C)c3ccc4c(cnn4C(C)c4cnn5c(NC(C)c6cccc7cn[nH]c67)nc(S(C)(=O)=O)nc45)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C35H38N14O4S2/c1-18(2)26-16-38-48-30(26)42-34(54(6,50)51)44-32(48)40-19(3)22-11-12-28-24(13-22)15-37-47(28)21(5)27-17-39-49-31(27)43-35(55(7,52)53)45-33(49)41-20(4)25-10-8-9-23-14-36-46-29(23)25/h8-21H,1-7H3,(H,36,46)(H,40,42,44)(H,41,43,45)
InChIKeyRIPZRDPMQUZWNQ-UHFFFAOYSA-N
MW782.92 g/mol
LogP4.67
Rot. Bonds11

About N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 123418179) has the molecular formula C35H38N14O4S2 and a molecular weight of 782.92 g/mol. Its IUPAC name is N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID123418179
Molecular FormulaC35H38N14O4S2
Molecular Weight782.92 g/mol
Exact Mass782.26
IUPAC NameN-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NC(C)c3ccc4c(cnn4C(C)c4cnn5c(NC(C)c6cccc7cn[nH]c67)nc(S(C)(=O)=O)nc45)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C35H38N14O4S2/c1-18(2)26-16-38-48-30(26)42-34(54(6,50)51)44-32(48)40-19(3)22-11-12-28-24(13-22)15-37-47(28)21(5)27-17-39-49-31(27)43-35(55(7,52)53)45-33(49)41-20(4)25-10-8-9-23-14-36-46-29(23)25/h8-21H,1-7H3,(H,36,46)(H,40,42,44)(H,41,43,45)
InChIKeyRIPZRDPMQUZWNQ-UHFFFAOYSA-N
XLogP4.67
TPSA225.00 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Related Compounds

3-(1H-indazol-4-yl)-7-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidine
CID 45486211
US10071079, Example 20
CID 132271896
US10071079, Example 19
CID 132271942
US10071079, Example 37
CID 132271948
US10071079, Example 30
CID 132271995
US10071079, Example 168
CID 132272072
US10071079, Example 174
CID 132272075
US10071079, Example 175
CID 132272077
US10071079, Example 176
CID 132272078
US10071079, Example 177
CID 132272079
US10071079, Example 178
CID 132272080
US10071079, Example 204
CID 132272098

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 123418179) is N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NC(C)c3ccc4c(cnn4C(C)c4cnn5c(NC(C)c6cccc7cn[nH]c67)nc(S(C)(=O)=O)nc45)c3)nc(S(C)(=O)=O)nc12.
What is the InChIKey of N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is RIPZRDPMQUZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N14O4S2/c1-18(2)26-16-38-48-30(26)42-34(54(6,50)51)44-32(48)40-19(3)22-11-12-28-24(13-22)15-37-47(28)21(5)27-17-39-49-31(27)43-35(55(7,52)53)45-33(49)41-20(4)25-10-8-9-23-14-36-46-29(23)25/h8-21H,1-7H3,(H,36,46)(H,40,42,44)(H,41,43,45).
What are the key properties of N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 782.92 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[1-[4-[1-(1H-indazol-7-yl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]ethyl]indazol-5-yl]ethyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 123418179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).