(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one

C94H77Cl3N24O6 — CID 157372292

About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one (PubChem CID 157372292) has the molecular formula C94H77Cl3N24O6 and a molecular weight of 1745.17 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one
• PubChem CID: 157372292
• Molecular Formula: C94H77Cl3N24O6
• Molecular Weight: 1745.17 g/mol
• Exact Mass: 1742.55
• IUPAC Name: (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CC(O)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O
• InChI: InChI=1S/C25H19ClN6O.C24H19ClN6O.C23H24N6O3.C22H15ClN6O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32;1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31;1-14-4-6-15(7-5-14)19-18(10-17(25-2)23(32)28-11-16(31)12-28)29(8-3-9-30)22-20(19)21(24)26-13-27-22;1-26-18(21(25)30)10-13-3-2-4-16(9-13)29-11-17(14-5-7-15(23)8-6-14)19-20(24)27-12-28-22(19)29/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30);4-14H,2-3H3,(H2,26,28,29);4-7,10,13,16,30-31H,3,8-9,11-12H2,1H3,(H2,24,26,27);2-12H,(H2,25,30)(H2,24,27,28)/b21-13-;20-12-;17-10-;18-10-
• InChIKey: BJXGYMICDJOZNH-MHAOCKLFSA-N
• XLogP: 15.39
• TPSA: 388.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.17
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one (CID 157372292) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CC(O)C1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O.

What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one?

The InChIKey is BJXGYMICDJOZNH-MHAOCKLFSA-N. The full InChI is InChI=1S/C25H19ClN6O.C24H19ClN6O.C23H24N6O3.C22H15ClN6O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32;1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31;1-14-4-6-15(7-5-14)19-18(10-17(25-2)23(32)28-11-16(31)12-28)29(8-3-9-30)22-20(19)21(24)26-13-27-22;1-26-18(21(25)30)10-13-3-2-4-16(9-13)29-11-17(14-5-7-15(23)8-6-14)19-20(24)27-12-28-22(19)29/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30);4-14H,2-3H3,(H2,26,28,29);4-7,10,13,16,30-31H,3,8-9,11-12H2,1H3,(H2,24,26,27);2-12H,(H2,25,30)(H2,24,27,28)/b21-13-;20-12-;17-10-;18-10-.

What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one has a molecular weight of 1745.17 g/mol, XLogP of 15.39, 18 rotatable bonds, 7 hydrogen bond donors, and 22 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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 157372292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).