2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H32N8O — CID 157026907

IUPAC2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC[C@H]1CCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5CNC)C4=O)n3)n21
InChIInChI=1S/C25H32N8O/c1-6-16-10-11-22-29-30-24(33(16)22)19-8-7-9-21(27-19)32-14-18-17(25(32)34)12-23(31(5)15(2)3)28-20(18)13-26-4/h7-9,12,15-16,26H,6,10-11,13-14H2,1-5H3/t16-/m0/s1
InChIKeyQQXZJQAEELFYDV-INIZCTEOSA-N
MW460.59 g/mol
LogP3.36
Rot. Bonds7

About 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 157026907) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID157026907
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC[C@H]1CCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5CNC)C4=O)n3)n21
InChIInChI=1S/C25H32N8O/c1-6-16-10-11-22-29-30-24(33(16)22)19-8-7-9-21(27-19)32-14-18-17(25(32)34)12-23(31(5)15(2)3)28-20(18)13-26-4/h7-9,12,15-16,26H,6,10-11,13-14H2,1-5H3/t16-/m0/s1
InChIKeyQQXZJQAEELFYDV-INIZCTEOSA-N
XLogP3.36
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 157026907) is 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one is CC[C@H]1CCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5CNC)C4=O)n3)n21.
What is the InChIKey of 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is QQXZJQAEELFYDV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N8O/c1-6-16-10-11-22-29-30-24(33(16)22)19-8-7-9-21(27-19)32-14-18-17(25(32)34)12-23(31(5)15(2)3)28-20(18)13-26-4/h7-9,12,15-16,26H,6,10-11,13-14H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 460.59 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5S)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 157026907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).