(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid

C18H23N5O3 — CID 146343845

IUPAC(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CN1C(=O)O
InChIInChI=1S/C18H23N5O3/c1-10-5-6-12(8-23(10)18(25)26)22-17-14-13(15(24)11-3-2-4-11)7-19-16(14)20-9-21-17/h7,9-12H,2-6,8H2,1H3,(H,25,26)(H2,19,20,21,22)/t10-,12+/m0/s1
InChIKeyOFMMYQSAEYGXMP-CMPLNLGQSA-N
MW357.41 g/mol
LogP2.88
Rot. Bonds4

About (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid

(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 146343845) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID146343845
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CN1C(=O)O
InChIInChI=1S/C18H23N5O3/c1-10-5-6-12(8-23(10)18(25)26)22-17-14-13(15(24)11-3-2-4-11)7-19-16(14)20-9-21-17/h7,9-12H,2-6,8H2,1H3,(H,25,26)(H2,19,20,21,22)/t10-,12+/m0/s1
InChIKeyOFMMYQSAEYGXMP-CMPLNLGQSA-N
XLogP2.88
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 146343852
(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343831
cyclopropyl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
CID 146343881
cyclopropyl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
CID 146343885
1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 166016262
oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 146343666
1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146343646
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
CID 146343672
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 146343706
1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146365495
ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361976
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343654

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 146343845) is (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid is C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CN1C(=O)O.
What is the InChIKey of (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is OFMMYQSAEYGXMP-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-10-5-6-12(8-23(10)18(25)26)22-17-14-13(15(24)11-3-2-4-11)7-19-16(14)20-9-21-17/h7,9-12H,2-6,8H2,1H3,(H,25,26)(H2,19,20,21,22)/t10-,12+/m0/s1.
What are the key properties of (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?
(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 146343845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).