1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H26F2N6O2 — CID 155309244

IUPAC1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C25H26F2N6O2/c1-3-18(34)32-10-8-17(12-32)21-19(20-22(28)29-14-30-23(20)31(21)2)15-4-6-16(7-5-15)24(35)33-11-9-25(26,27)13-33/h3-7,14,17H,1,8-13H2,2H3,(H2,28,29,30)
InChIKeyQGFUFCDRNFEENF-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.20
Rot. Bonds4

About 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309244) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155309244
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C25H26F2N6O2/c1-3-18(34)32-10-8-17(12-32)21-19(20-22(28)29-14-30-23(20)31(21)2)15-4-6-16(7-5-15)24(35)33-11-9-25(26,27)13-33/h3-7,14,17H,1,8-13H2,2H3,(H2,28,29,30)
InChIKeyQGFUFCDRNFEENF-UHFFFAOYSA-N
XLogP3.20
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one 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

PF-Akt400
CID 25061501
1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-2-fluoroethanone
CID 644243
Gsk-2606414
CID 53469448
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)pyridin-2-yl]ethanone
CID 66823478
4-[(7S)-4-amino-6-methylidene-7-(prop-2-enoylamino)-7,8-dihydropyrimido[5,4-b]pyrrolizin-5-yl]-N-pyridin-2-ylbenzamide
CID 145968683
Btk-IN-15
CID 164887528
4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 168281655
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)-N,N-dimethylbenzamide
CID 44444229
[(3S)-3-[[(2,4-difluorobenzoyl)amino]methyl]-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]azanium
CID 72200212

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309244) is 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)c3c(N)ncnc3n2C)C1.
What is the InChIKey of 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QGFUFCDRNFEENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-3-18(34)32-10-8-17(12-32)21-19(20-22(28)29-14-30-23(20)31(21)2)15-4-6-16(7-5-15)24(35)33-11-9-25(26,27)13-33/h3-7,14,17H,1,8-13H2,2H3,(H2,28,29,30).
What are the key properties of 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 480.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).