(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one

C25H19ClN6O2 — CID 123660458

IUPAC(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(O)C1
InChIInChI=1S/C25H19ClN6O2/c1-28-21(25(34)31-11-19(33)12-31)10-15-3-2-4-18(9-15)32-13-20(16-5-7-17(26)8-6-16)22-23(27)29-14-30-24(22)32/h2-10,13-14,19,33H,11-12H2,(H2,27,29,30)/b21-10-
InChIKeyGDHWPMWMJAGBTF-FBHDLOMBSA-N
MW470.92 g/mol
LogP3.79
Rot. Bonds4

About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one

(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one (PubChem CID 123660458) has the molecular formula C25H19ClN6O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one
PubChem CID123660458
Molecular FormulaC25H19ClN6O2
Molecular Weight470.92 g/mol
Exact Mass470.13
IUPAC Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(O)C1
InChIInChI=1S/C25H19ClN6O2/c1-28-21(25(34)31-11-19(33)12-31)10-15-3-2-4-18(9-15)32-13-20(16-5-7-17(26)8-6-16)22-23(27)29-14-30-24(22)32/h2-10,13-14,19,33H,11-12H2,(H2,27,29,30)/b21-10-
InChIKeyGDHWPMWMJAGBTF-FBHDLOMBSA-N
XLogP3.79
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one with MolForge

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Related Compounds

1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
N-(4-chlorophenyl)-2-(7-((2-hydroxyethoxy)methyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 11690975
2-{[7-(4-Chlorophenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]amino}ethan-1-ol
CID 4083598
4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide
CID 118705793
(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 67207625
(E)-3-(3-(4-amino-5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)-2-cyanoacrylamide
CID 68347670
(E)-3-(3-(4-amino-5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)-2-(pyrrolidine-1-carbonyl)acrylonitrile
CID 68347673
(E)-3-(3-(4-amino-5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)-2-(4-methylpiperazine-1-carbonyl)acrylonitrile
CID 68347705
(E)-3-(3-(4-amino-5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)-2-(3-hydroxyazetidine-1-carbonyl)acrylonitrile
CID 68347706
US10995089, Example 127
CID 135332552
(E)-3-(3-(4-amino-5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)-2-(azetidine-1-carbonyl)acrylonitrile
CID 67205965
1-[1-[2-[5-(3-chloro-2-fluorophenyl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 70991919

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one (CID 123660458) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(O)C1.
What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The InChIKey is GDHWPMWMJAGBTF-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H19ClN6O2/c1-28-21(25(34)31-11-19(33)12-31)10-15-3-2-4-18(9-15)32-13-20(16-5-7-17(26)8-6-16)22-23(27)29-14-30-24(22)32/h2-10,13-14,19,33H,11-12H2,(H2,27,29,30)/b21-10-.
What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one?
(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one has a molecular weight of 470.92 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 123660458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).