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

C18H21ClFN7O2 — CID 166675700

IUPAC1-[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
SMILESC=C(F)C(O)N1CCC(Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H21ClFN7O2/c1-3-27-8-11(6-22-27)23-18-24-15-14(13(19)7-21-15)16(25-18)29-12-4-5-26(9-12)17(28)10(2)20/h6-8,12,17,28H,2-5,9H2,1H3,(H2,21,23,24,25)
InChIKeyNFXLJORSFDXQPG-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.83
Rot. Bonds7

About 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

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 (PubChem CID 166675700) has the molecular formula C18H21ClFN7O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166675700
Molecular FormulaC18H21ClFN7O2
Molecular Weight421.86 g/mol
Exact Mass421.14
IUPAC Name1-[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
SMILESC=C(F)C(O)N1CCC(Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H21ClFN7O2/c1-3-27-8-11(6-22-27)23-18-24-15-14(13(19)7-21-15)16(25-18)29-12-4-5-26(9-12)17(28)10(2)20/h6-8,12,17,28H,2-5,9H2,1H3,(H2,21,23,24,25)
InChIKeyNFXLJORSFDXQPG-UHFFFAOYSA-N
XLogP2.83
TPSA104.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155165917
(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
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
2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142615158
3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
CID 121292642
(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
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 89456907
(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
1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156807365

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(O)N1CCC(Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(Cl)c23)C1.
What is the InChIKey of 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?
The InChIKey is NFXLJORSFDXQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN7O2/c1-3-27-8-11(6-22-27)23-18-24-15-14(13(19)7-21-15)16(25-18)29-12-4-5-26(9-12)17(28)10(2)20/h6-8,12,17,28H,2-5,9H2,1H3,(H2,21,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 421.86 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166675700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).