7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C27H32N10 — CID 138725722

IUPAC7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5Cc4cn(C)nn4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H32N10/c1-15(2)24-25(21-13-37-27(28-14-29-37)17(4)16(21)3)30-22-6-7-23(31-26(22)24)36-12-19-8-20(36)11-35(19)10-18-9-34(5)33-32-18/h6-7,9,13-15,19-20,30H,8,10-12H2,1-5H3/t19-,20-/m0/s1
InChIKeyJQYAAEPXUBHLOA-PMACEKPBSA-N
MW496.62 g/mol
LogP3.60
Rot. Bonds5

About 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138725722) has the molecular formula C27H32N10 and a molecular weight of 496.62 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138725722
Molecular FormulaC27H32N10
Molecular Weight496.62 g/mol
Exact Mass496.28
IUPAC Name7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5Cc4cn(C)nn4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H32N10/c1-15(2)24-25(21-13-37-27(28-14-29-37)17(4)16(21)3)30-22-6-7-23(31-26(22)24)36-12-19-8-20(36)11-35(19)10-18-9-34(5)33-32-18/h6-7,9,13-15,19-20,30H,8,10-12H2,1-5H3/t19-,20-/m0/s1
InChIKeyJQYAAEPXUBHLOA-PMACEKPBSA-N
XLogP3.60
TPSA96.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138725722) is 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5Cc4cn(C)nn4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is JQYAAEPXUBHLOA-PMACEKPBSA-N. The full InChI is InChI=1S/C27H32N10/c1-15(2)24-25(21-13-37-27(28-14-29-37)17(4)16(21)3)30-22-6-7-23(31-26(22)24)36-12-19-8-20(36)11-35(19)10-18-9-34(5)33-32-18/h6-7,9,13-15,19-20,30H,8,10-12H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 496.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[5-[(1S,4S)-5-[(1-methyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138725722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).