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

C27H34N8O — CID 138725447

IUPAC2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)CN(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N8O/c1-15(2)24-25(20-12-35-27(28-14-29-35)17(4)16(20)3)30-21-7-8-22(31-26(21)24)33-10-19-9-18(33)11-34(19)23(36)13-32(5)6/h7-8,12,14-15,18-19,30H,9-11,13H2,1-6H3/t18-,19-/m0/s1
InChIKeyJBYNNJUOWFJHMX-OALUTQOASA-N
MW486.62 g/mol
LogP3.36
Rot. Bonds5

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

2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 138725447) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID138725447
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)CN(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N8O/c1-15(2)24-25(20-12-35-27(28-14-29-35)17(4)16(20)3)30-21-7-8-22(31-26(21)24)33-10-19-9-18(33)11-34(19)23(36)13-32(5)6/h7-8,12,14-15,18-19,30H,9-11,13H2,1-6H3/t18-,19-/m0/s1
InChIKeyJBYNNJUOWFJHMX-OALUTQOASA-N
XLogP3.36
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 138725447) is 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)CN(C)C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is JBYNNJUOWFJHMX-OALUTQOASA-N. The full InChI is InChI=1S/C27H34N8O/c1-15(2)24-25(20-12-35-27(28-14-29-35)17(4)16(20)3)30-21-7-8-22(31-26(21)24)33-10-19-9-18(33)11-34(19)23(36)13-32(5)6/h7-8,12,14-15,18-19,30H,9-11,13H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 486.62 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 138725447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).