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

C29H29ClN6O4 — CID 175130551

IUPAC3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCN(CC4CN(C(=O)O)C4)CC3)c12
InChIInChI=1S/C29H29ClN6O4/c30-24-12-21(40-20-4-2-1-3-5-20)6-7-22(24)26(37)23-13-31-27-25(23)28(33-17-32-27)34-19-8-10-35(11-9-19)14-18-15-36(16-18)29(38)39/h1-7,12-13,17-19H,8-11,14-16H2,(H,38,39)(H2,31,32,33,34)
InChIKeyVBRVWCJMSYBWRF-UHFFFAOYSA-N
MW561.04 g/mol
LogP5.12
Rot. Bonds8

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

3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid (PubChem CID 175130551) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
PubChem CID175130551
Molecular FormulaC29H29ClN6O4
Molecular Weight561.04 g/mol
Exact Mass560.19
IUPAC Name3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCN(CC4CN(C(=O)O)C4)CC3)c12
InChIInChI=1S/C29H29ClN6O4/c30-24-12-21(40-20-4-2-1-3-5-20)6-7-22(24)26(37)23-13-31-27-25(23)28(33-17-32-27)34-19-8-10-35(11-9-19)14-18-15-36(16-18)29(38)39/h1-7,12-13,17-19H,8-11,14-16H2,(H,38,39)(H2,31,32,33,34)
InChIKeyVBRVWCJMSYBWRF-UHFFFAOYSA-N
XLogP5.12
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[4-[[1-[1-(azetidin-3-yl)piperidin-4-yl]piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 156705652
CID 164865493
CID 164865493
(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 134283451
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 134283257
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
CID 134283094
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 134283232
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580600
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 156705689

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 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) is 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCN(CC4CN(C(=O)O)C4)CC3)c12.
What is the InChIKey of 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid?
The InChIKey is VBRVWCJMSYBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c30-24-12-21(40-20-4-2-1-3-5-20)6-7-22(24)26(37)23-13-31-27-25(23)28(33-17-32-27)34-19-8-10-35(11-9-19)14-18-15-36(16-18)29(38)39/h1-7,12-13,17-19H,8-11,14-16H2,(H,38,39)(H2,31,32,33,34).
What are the key properties of 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid?
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid has a molecular weight of 561.04 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).