1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

C22H27N5O — CID 73018908

IUPAC1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC1CCN(C(=O)CCc2cccnc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C22H27N5O/c1-16-9-13-27(21(28)6-5-17-4-3-10-23-14-17)15-20(16)26(2)19-8-12-25-22-18(19)7-11-24-22/h3-4,7-8,10-12,14,16,20H,5-6,9,13,15H2,1-2H3,(H,24,25)
InChIKeyVKTWBNDQERIDBW-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.26
Rot. Bonds5

About 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 73018908) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID73018908
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC1CCN(C(=O)CCc2cccnc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C22H27N5O/c1-16-9-13-27(21(28)6-5-17-4-3-10-23-14-17)15-20(16)26(2)19-8-12-25-22-18(19)7-11-24-22/h3-4,7-8,10-12,14,16,20H,5-6,9,13,15H2,1-2H3,(H,24,25)
InChIKeyVKTWBNDQERIDBW-UHFFFAOYSA-N
XLogP3.26
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11509386
(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 11703555
3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 73050335
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
methyl (4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylate
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1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58051589
(3R,4R)-4-methyl-N-(4-methylphenyl)-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 66662880
4-hydroxy-3-[2-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-one
CID 91606639
2,3-dihydroindol-1-yl-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]methanone
CID 11509352
N-methyl-N-(4-methyl-1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
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(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 58692439

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 73018908) is 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is CC1CCN(C(=O)CCc2cccnc2)CC1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is VKTWBNDQERIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-9-13-27(21(28)6-5-17-4-3-10-23-14-17)15-20(16)26(2)19-8-12-25-22-18(19)7-11-24-22/h3-4,7-8,10-12,14,16,20H,5-6,9,13,15H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 73018908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).