4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid

C21H21N5O4 — CID 175544053

IUPAC4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid
SMILESCOCC(C)n1c(C#N)cc2cnc(Nc3ccc(C(=O)O)cc3OC3CC3)nc21
InChIInChI=1S/C21H21N5O4/c1-12(11-29-2)26-15(9-22)7-14-10-23-21(25-19(14)26)24-17-6-3-13(20(27)28)8-18(17)30-16-4-5-16/h3,6-8,10,12,16H,4-5,11H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyLSHMGOJPUNSCJW-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.49
Rot. Bonds8

About 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid

4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid (PubChem CID 175544053) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid.

Molecular Properties

Compound Name4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid
PubChem CID175544053
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid
SMILESCOCC(C)n1c(C#N)cc2cnc(Nc3ccc(C(=O)O)cc3OC3CC3)nc21
InChIInChI=1S/C21H21N5O4/c1-12(11-29-2)26-15(9-22)7-14-10-23-21(25-19(14)26)24-17-6-3-13(20(27)28)8-18(17)30-16-4-5-16/h3,6-8,10,12,16H,4-5,11H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyLSHMGOJPUNSCJW-UHFFFAOYSA-N
XLogP3.49
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2S)-1-methoxypropan-2-yl]-2-[[1-[(2R)-1-methoxypropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528117
2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 175544028
2-[[3-[(1R,2S)-2-hydroxy-2-methylcyclobutyl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 170982986
2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528297
7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513204
4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
CID 58539092
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
CID 58539060
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 58539173
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622

Frequently Asked Questions

What is the IUPAC name of 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid?
The IUPAC name of 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid (CID 175544053) is 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid.
What is the SMILES notation for 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid?
The canonical SMILES for 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid is COCC(C)n1c(C#N)cc2cnc(Nc3ccc(C(=O)O)cc3OC3CC3)nc21.
What is the InChIKey of 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid?
The InChIKey is LSHMGOJPUNSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12(11-29-2)26-15(9-22)7-14-10-23-21(25-19(14)26)24-17-6-3-13(20(27)28)8-18(17)30-16-4-5-16/h3,6-8,10,12,16H,4-5,11H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid?
4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid has a molecular weight of 407.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid is sourced from PubChem (CID 175544053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).