4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H21N9O2 — CID 155165917

IUPAC4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCn1cc(Nc2nc(OC3CCCN(C(=O)CC#N)C3)c3c(C#N)c[nH]c3n2)cn1
InChIInChI=1S/C20H21N9O2/c1-2-29-11-14(10-24-29)25-20-26-18-17(13(8-22)9-23-18)19(27-20)31-15-4-3-7-28(12-15)16(30)5-6-21/h9-11,15H,2-5,7,12H2,1H3,(H2,23,25,26,27)
InChIKeyFKDNWCJCFJPHEL-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.07
Rot. Bonds6

About 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155165917) has the molecular formula C20H21N9O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155165917
Molecular FormulaC20H21N9O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCn1cc(Nc2nc(OC3CCCN(C(=O)CC#N)C3)c3c(C#N)c[nH]c3n2)cn1
InChIInChI=1S/C20H21N9O2/c1-2-29-11-14(10-24-29)25-20-26-18-17(13(8-22)9-23-18)19(27-20)31-15-4-3-7-28(12-15)16(30)5-6-21/h9-11,15H,2-5,7,12H2,1H3,(H2,23,25,26,27)
InChIKeyFKDNWCJCFJPHEL-UHFFFAOYSA-N
XLogP2.07
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142615158
(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155166100
(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid
CID 155144279
1-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-ol
CID 166675700
N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide
CID 163656999
(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155166004
3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde
CID 166675785
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
4-ethoxy-2-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118288974
(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 175135845
2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 89456678

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155165917) is 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCn1cc(Nc2nc(OC3CCCN(C(=O)CC#N)C3)c3c(C#N)c[nH]c3n2)cn1.
What is the InChIKey of 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is FKDNWCJCFJPHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2/c1-2-29-11-14(10-24-29)25-20-26-18-17(13(8-22)9-23-18)19(27-20)31-15-4-3-7-28(12-15)16(30)5-6-21/h9-11,15H,2-5,7,12H2,1H3,(H2,23,25,26,27).
What are the key properties of 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155165917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).