4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile

C23H22N6 — CID 135145803

IUPAC4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile
SMILESCN1CCC(Nc2c(C#N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIInChI=1S/C23H22N6/c1-29-9-6-17(7-10-29)28-22-16(12-24)13-26-21-5-4-15(11-19(21)22)20-14-27-23-18(20)3-2-8-25-23/h2-5,8,11,13-14,17H,6-7,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyANBPRTXIECGGEM-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.16
Rot. Bonds3

About 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile

4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile (PubChem CID 135145803) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile
PubChem CID135145803
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile
SMILESCN1CCC(Nc2c(C#N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIInChI=1S/C23H22N6/c1-29-9-6-17(7-10-29)28-22-16(12-24)13-26-21-5-4-15(11-19(21)22)20-14-27-23-18(20)3-2-8-25-23/h2-5,8,11,13-14,17H,6-7,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyANBPRTXIECGGEM-UHFFFAOYSA-N
XLogP4.16
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile (CID 135145803) is 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile is CN1CCC(Nc2c(C#N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile?
The InChIKey is ANBPRTXIECGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-29-9-6-17(7-10-29)28-22-16(12-24)13-26-21-5-4-15(11-19(21)22)20-14-27-23-18(20)3-2-8-25-23/h2-5,8,11,13-14,17H,6-7,9-10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile?
4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 135145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).