1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C26H25FN6O2 — CID 170931468

IUPAC1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(F)c4)c23)CC1
InChIInChI=1S/C26H25FN6O2/c1-2-23(34)33-11-8-17(9-12-33)20-14-29-25-24(20)26(31-16-30-25)32-18-6-7-22(21(27)13-18)35-15-19-5-3-4-10-28-19/h2-7,10,13-14,16-17H,1,8-9,11-12,15H2,(H2,29,30,31,32)
InChIKeyAQLQEHVHNANCRG-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.71
Rot. Bonds7

About 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170931468) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID170931468
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(F)c4)c23)CC1
InChIInChI=1S/C26H25FN6O2/c1-2-23(34)33-11-8-17(9-12-33)20-14-29-25-24(20)26(31-16-30-25)32-18-6-7-22(21(27)13-18)35-15-19-5-3-4-10-28-19/h2-7,10,13-14,16-17H,1,8-9,11-12,15H2,(H2,29,30,31,32)
InChIKeyAQLQEHVHNANCRG-UHFFFAOYSA-N
XLogP4.71
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-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

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931627
1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 170746822
1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 170746980
6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile
CID 170746906
1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746866
N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 170746905
5-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170746996
1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931579
1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746812
1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746657
1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746440
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170931468) is 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(F)c4)c23)CC1.
What is the InChIKey of 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AQLQEHVHNANCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-2-23(34)33-11-8-17(9-12-33)20-14-29-25-24(20)26(31-16-30-25)32-18-6-7-22(21(27)13-18)35-15-19-5-3-4-10-28-19/h2-7,10,13-14,16-17H,1,8-9,11-12,15H2,(H2,29,30,31,32).
What are the key properties of 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 472.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170931468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).