1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone

C26H33ClN6O — CID 90412173

IUPAC1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C)CC5)cc34)n2)CC1
InChIInChI=1S/C26H33ClN6O/c1-17(34)33-13-6-18(7-14-33)16-29-24-4-3-22(27)25(31-24)20-5-10-28-26-21(20)15-23(30-26)19-8-11-32(2)12-9-19/h3-5,10,15,18-19H,6-9,11-14,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOVQMFQSWSVOSFZ-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.76
Rot. Bonds5

About 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone

1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 90412173) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID90412173
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C)CC5)cc34)n2)CC1
InChIInChI=1S/C26H33ClN6O/c1-17(34)33-13-6-18(7-14-33)16-29-24-4-3-22(27)25(31-24)20-5-10-28-26-21(20)15-23(30-26)19-8-11-32(2)12-9-19/h3-5,10,15,18-19H,6-9,11-14,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOVQMFQSWSVOSFZ-UHFFFAOYSA-N
XLogP4.76
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (CID 90412173) is 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C)CC5)cc34)n2)CC1.
What is the InChIKey of 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is OVQMFQSWSVOSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-17(34)33-13-6-18(7-14-33)16-29-24-4-3-22(27)25(31-24)20-5-10-28-26-21(20)15-23(30-26)19-8-11-32(2)12-9-19/h3-5,10,15,18-19H,6-9,11-14,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 481.04 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90412173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).