1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C28H30N8O2 — CID 172623708

IUPAC1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)CC1
InChIInChI=1S/C28H30N8O2/c1-2-26(37)35-11-9-34(10-12-35)25-8-7-22(18-29-25)32-21-5-3-20(4-6-21)24-17-23-27(33-24)30-19-31-28(23)36-13-15-38-16-14-36/h2-8,17-19,32H,1,9-16H2,(H,30,31,33)
InChIKeyURYUVTXNYUNOMM-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172623708) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172623708
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)CC1
InChIInChI=1S/C28H30N8O2/c1-2-26(37)35-11-9-34(10-12-35)25-8-7-22(18-29-25)32-21-5-3-20(4-6-21)24-17-23-27(33-24)30-19-31-28(23)36-13-15-38-16-14-36/h2-8,17-19,32H,1,9-16H2,(H,30,31,33)
InChIKeyURYUVTXNYUNOMM-UHFFFAOYSA-N
XLogP3.43
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-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

7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
CID 170609531
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]acetamide
CID 164539057
1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172623394
1-[4-[(3R)-3-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 172623516
(E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 172623714
1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 172623777
1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172623778
ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
CID 167469014
2-(azetidin-1-ylmethyl)-N-[(3R)-3-methyl-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]prop-2-enamide
CID 172624003
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide
CID 167122324
1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172623414

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 172623708) is 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is URYUVTXNYUNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-2-26(37)35-11-9-34(10-12-35)25-8-7-22(18-29-25)32-21-5-3-20(4-6-21)24-17-23-27(33-24)30-19-31-28(23)36-13-15-38-16-14-36/h2-8,17-19,32H,1,9-16H2,(H,30,31,33).
What are the key properties of 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 510.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).