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

C26H24N4O2 — CID 175306660

IUPAC1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncnc3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)CC1
InChIInChI=1S/C26H24N4O2/c1-2-23(31)30-14-12-19(13-15-30)25-24-22(16-27-26(24)29-17-28-25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-11,16-17,19H,1,12-15H2,(H,27,28,29)
InChIKeyMXGYFAMRVNEWQN-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.31
Rot. Bonds5

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

1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175306660) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175306660
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncnc3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)CC1
InChIInChI=1S/C26H24N4O2/c1-2-23(31)30-14-12-19(13-15-30)25-24-22(16-27-26(24)29-17-28-25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-11,16-17,19H,1,12-15H2,(H,27,28,29)
InChIKeyMXGYFAMRVNEWQN-UHFFFAOYSA-N
XLogP5.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-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-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 165179286
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
1-[4-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 130294635
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097187
1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130294679
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
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-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 175306660) is 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ncnc3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)CC1.
What is the InChIKey of 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MXGYFAMRVNEWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-23(31)30-14-12-19(13-15-30)25-24-22(16-27-26(24)29-17-28-25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-11,16-17,19H,1,12-15H2,(H,27,28,29).
What are the key properties of 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175306660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).