(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone

C21H20FN5O — CID 139526843

IUPAC(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESC#Cc1ccc(C(=O)N2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1F
InChIInChI=1S/C21H20FN5O/c1-3-14-4-5-15(12-18(14)22)21(28)27-10-7-16(8-11-27)26(2)20-17-6-9-23-19(17)24-13-25-20/h1,4-6,9,12-13,16H,7-8,10-11H2,2H3,(H,23,24,25)
InChIKeyVAMOZXACWBPGKY-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.82
Rot. Bonds3

About (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone

(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 139526843) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID139526843
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESC#Cc1ccc(C(=O)N2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1F
InChIInChI=1S/C21H20FN5O/c1-3-14-4-5-15(12-18(14)22)21(28)27-10-7-16(8-11-27)26(2)20-17-6-9-23-19(17)24-13-25-20/h1,4-6,9,12-13,16H,7-8,10-11H2,2H3,(H,23,24,25)
InChIKeyVAMOZXACWBPGKY-UHFFFAOYSA-N
XLogP2.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone 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

2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527190
2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526846
2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526845
4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
CID 163884996
3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527052
[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
2-(diethylamino)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 155665697
5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139511195
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511

Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 139526843) is (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone is C#Cc1ccc(C(=O)N2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1F.
What is the InChIKey of (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is VAMOZXACWBPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-3-14-4-5-15(12-18(14)22)21(28)27-10-7-16(8-11-27)26(2)20-17-6-9-23-19(17)24-13-25-20/h1,4-6,9,12-13,16H,7-8,10-11H2,2H3,(H,23,24,25).
What are the key properties of (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone?
(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 377.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 139526843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).