(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid

C18H20N6O2 — CID 155253986

IUPAC(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)O)C1
InChIInChI=1S/C18H20N6O2/c1-11-6-12(9-24(8-11)18(25)26)23-16-13-2-5-20-17(13)21-7-14(16)15-3-4-19-10-22-15/h2-5,7,10-12H,6,8-9H2,1H3,(H,25,26)(H2,20,21,23)/t11-,12+/m1/s1
InChIKeyROYWHDBHYQENOO-NEPJUHHUSA-N
MW352.40 g/mol
LogP2.82
Rot. Bonds3

About (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid

(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 155253986) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID155253986
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)O)C1
InChIInChI=1S/C18H20N6O2/c1-11-6-12(9-24(8-11)18(25)26)23-16-13-2-5-20-17(13)21-7-14(16)15-3-4-19-10-22-15/h2-5,7,10-12H,6,8-9H2,1H3,(H,25,26)(H2,20,21,23)/t11-,12+/m1/s1
InChIKeyROYWHDBHYQENOO-NEPJUHHUSA-N
XLogP2.82
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254057
1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
CID 158576249
3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253927
3-[3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254111
3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253940
3-[(3S,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155257011
3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253845
3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253853
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid (CID 155253986) is (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid is C[C@@H]1C[C@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)CN(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is ROYWHDBHYQENOO-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11-6-12(9-24(8-11)18(25)26)23-16-13-2-5-20-17(13)21-7-14(16)15-3-4-19-10-22-15/h2-5,7,10-12H,6,8-9H2,1H3,(H,25,26)(H2,20,21,23)/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).