4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid

C24H28N6O4 — CID 175497092

IUPAC4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OCc5ccccc5)C4)c23)CC1
InChIInChI=1S/C24H28N6O4/c31-23(30-12-18(13-30)34-14-17-4-2-1-3-5-17)19-11-26-22-20(19)21(27-15-28-22)25-10-16-6-8-29(9-7-16)24(32)33/h1-5,11,15-16,18H,6-10,12-14H2,(H,32,33)(H2,25,26,27,28)
InChIKeyHUBNSYAMCSMTRJ-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.80
Rot. Bonds7

About 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid

4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 175497092) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID175497092
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OCc5ccccc5)C4)c23)CC1
InChIInChI=1S/C24H28N6O4/c31-23(30-12-18(13-30)34-14-17-4-2-1-3-5-17)19-11-26-22-20(19)21(27-15-28-22)25-10-16-6-8-29(9-7-16)24(32)33/h1-5,11,15-16,18H,6-10,12-14H2,(H,32,33)(H2,25,26,27,28)
InChIKeyHUBNSYAMCSMTRJ-UHFFFAOYSA-N
XLogP2.80
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-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

4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
CID 175497100
3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 175497099
benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
CID 23577264
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 146343852
1,2-oxazol-3-yl-(3-phenylmethoxypyrrolidin-1-yl)methanone
CID 167761394
2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 134283021
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
(4-phenylmethoxypiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 70762006

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid (CID 175497092) is 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OCc5ccccc5)C4)c23)CC1.
What is the InChIKey of 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is HUBNSYAMCSMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c31-23(30-12-18(13-30)34-14-17-4-2-1-3-5-17)19-11-26-22-20(19)21(27-15-28-22)25-10-16-6-8-29(9-7-16)24(32)33/h1-5,11,15-16,18H,6-10,12-14H2,(H,32,33)(H2,25,26,27,28).
What are the key properties of 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175497092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).