3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine

C40H46N16O2 — CID 155365329

IUPAC3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine
SMILESCOC1CCC(c2nn(C)c3cnc(Nc4cn5ncnc5cc4CCOC4CCC(c5nn(C)c6cnc(Nc7cn8ncnc8cc7C)nc56)CC4)nc23)CC1
InChIInChI=1S/C40H46N16O2/c1-23-15-33-43-21-45-55(33)19-29(23)47-39-41-17-31-37(49-39)36(52-53(31)2)25-7-11-28(12-8-25)58-14-13-26-16-34-44-22-46-56(34)20-30(26)48-40-42-18-32-38(50-40)35(51-54(32)3)24-5-9-27(57-4)10-6-24/h15-22,24-25,27-28H,5-14H2,1-4H3,(H,41,47,49)(H,42,48,50)
InChIKeyPBFFNCFQKPZVSY-UHFFFAOYSA-N
MW782.92 g/mol
LogP5.88
Rot. Bonds11

About 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine

3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine (PubChem CID 155365329) has the molecular formula C40H46N16O2 and a molecular weight of 782.92 g/mol. Its IUPAC name is 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine
PubChem CID155365329
Molecular FormulaC40H46N16O2
Molecular Weight782.92 g/mol
Exact Mass782.40
IUPAC Name3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine
SMILESCOC1CCC(c2nn(C)c3cnc(Nc4cn5ncnc5cc4CCOC4CCC(c5nn(C)c6cnc(Nc7cn8ncnc8cc7C)nc56)CC4)nc23)CC1
InChIInChI=1S/C40H46N16O2/c1-23-15-33-43-21-45-55(33)19-29(23)47-39-41-17-31-37(49-39)36(52-53(31)2)25-7-11-28(12-8-25)58-14-13-26-16-34-44-22-46-56(34)20-30(26)48-40-42-18-32-38(50-40)35(51-54(32)3)24-5-9-27(57-4)10-6-24/h15-22,24-25,27-28H,5-14H2,1-4H3,(H,41,47,49)(H,42,48,50)
InChIKeyPBFFNCFQKPZVSY-UHFFFAOYSA-N
XLogP5.88
TPSA190.10 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine?
The IUPAC name of 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine (CID 155365329) is 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine?
The canonical SMILES for 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine is COC1CCC(c2nn(C)c3cnc(Nc4cn5ncnc5cc4CCOC4CCC(c5nn(C)c6cnc(Nc7cn8ncnc8cc7C)nc56)CC4)nc23)CC1.
What is the InChIKey of 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine?
The InChIKey is PBFFNCFQKPZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N16O2/c1-23-15-33-43-21-45-55(33)19-29(23)47-39-41-17-31-37(49-39)36(52-53(31)2)25-7-11-28(12-8-25)58-14-13-26-16-34-44-22-46-56(34)20-30(26)48-40-42-18-32-38(50-40)35(51-54(32)3)24-5-9-27(57-4)10-6-24/h15-22,24-25,27-28H,5-14H2,1-4H3,(H,41,47,49)(H,42,48,50).
What are the key properties of 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine?
3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine has a molecular weight of 782.92 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 155365329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).