3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid

C14H15N5O3 — CID 146343852

IUPAC3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(c1c[nH]c2ncnc(NC3CN(C(=O)O)C3)c12)C1CC1
InChIInChI=1S/C14H15N5O3/c20-11(7-1-2-7)9-3-15-12-10(9)13(17-6-16-12)18-8-4-19(5-8)14(21)22/h3,6-8H,1-2,4-5H2,(H,21,22)(H2,15,16,17,18)
InChIKeyNTISMKJVDAXKAM-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.32
Rot. Bonds4

About 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid

3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid (PubChem CID 146343852) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid
PubChem CID146343852
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(c1c[nH]c2ncnc(NC3CN(C(=O)O)C3)c12)C1CC1
InChIInChI=1S/C14H15N5O3/c20-11(7-1-2-7)9-3-15-12-10(9)13(17-6-16-12)18-8-4-19(5-8)14(21)22/h3,6-8H,1-2,4-5H2,(H,21,22)(H2,15,16,17,18)
InChIKeyNTISMKJVDAXKAM-UHFFFAOYSA-N
XLogP1.32
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[[5-(oxolane-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343831
cyclopropyl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
CID 146343885
cyclopropyl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
CID 146343881
(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 146343845
3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 175497099
oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 146343666
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343654
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
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361976
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid (CID 146343852) is 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid is O=C(c1c[nH]c2ncnc(NC3CN(C(=O)O)C3)c12)C1CC1.
What is the InChIKey of 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is NTISMKJVDAXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c20-11(7-1-2-7)9-3-15-12-10(9)13(17-6-16-12)18-8-4-19(5-8)14(21)22/h3,6-8H,1-2,4-5H2,(H,21,22)(H2,15,16,17,18).
What are the key properties of 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 146343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).