5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile

C23H24N6O — CID 123782105

IUPAC5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILES[H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1
InChIInChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+
InChIKeyGPGMKYQVLJHHOU-KOZSXFMUSA-N
MW400.49 g/mol
LogP3.37
Rot. Bonds6

About 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile

5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 123782105) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID123782105
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILES[H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1
InChIInChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+
InChIKeyGPGMKYQVLJHHOU-KOZSXFMUSA-N
XLogP3.37
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile (CID 123782105) is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile is [H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1.
What is the InChIKey of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is GPGMKYQVLJHHOU-KOZSXFMUSA-N. The full InChI is InChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+.
What are the key properties of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 123782105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).