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

C90H87ClN24O8 — CID 158637799

About (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide (PubChem CID 158637799) has the molecular formula C90H87ClN24O8 and a molecular weight of 1668.30 g/mol. Its IUPAC name is (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide
• PubChem CID: 158637799
• Molecular Formula: C90H87ClN24O8
• Molecular Weight: 1668.30 g/mol
• Exact Mass: 1666.68
• IUPAC Name: (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CC(O)C1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O
• InChI: InChI=1S/C23H24N6O3.C23H24N6O2.C22H15ClN6O.C22H24N6O2/c1-14-4-6-15(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;1-15-5-7-16(8-6-15)19-18(13-17(25-2)23(31)28-9-3-10-28)29(11-4-12-30)22-20(19)21(24)26-14-27-22;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;1-14-6-8-15(9-7-14)18-17(12-16(24-2)22(30)27(3)4)28(10-5-11-29)21-19(18)20(23)25-13-26-21/h4-7,10,13,16,30-31H,3,8-9,11-12H2,1H3,(H2,24,26,27);5-8,13-14,30H,3-4,9-12H2,1H3,(H2,24,26,27);2-12H,(H2,25,30)(H2,24,27,28);6-9,12-13,29H,5,10-11H2,1,3-4H3,(H2,23,25,26)/b17-10-;17-13-;18-10-;16-12-
• InChIKey: HZZJNSPXEWNOED-IWRFVWGWSA-N
• XLogP: 11.49
• TPSA: 429.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.30
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide (CID 158637799) is (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide?

The canonical SMILES for (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CC(O)C1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)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]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide?

The InChIKey is HZZJNSPXEWNOED-IWRFVWGWSA-N. The full InChI is InChI=1S/C23H24N6O3.C23H24N6O2.C22H15ClN6O.C22H24N6O2/c1-14-4-6-15(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;1-15-5-7-16(8-6-15)19-18(13-17(25-2)23(31)28-9-3-10-28)29(11-4-12-30)22-20(19)21(24)26-14-27-22;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;1-14-6-8-15(9-7-14)18-17(12-16(24-2)22(30)27(3)4)28(10-5-11-29)21-19(18)20(23)25-13-26-21/h4-7,10,13,16,30-31H,3,8-9,11-12H2,1H3,(H2,24,26,27);5-8,13-14,30H,3-4,9-12H2,1H3,(H2,24,26,27);2-12H,(H2,25,30)(H2,24,27,28);6-9,12-13,29H,5,10-11H2,1,3-4H3,(H2,23,25,26)/b17-10-;17-13-;18-10-;16-12-.

What are the key properties of (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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-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-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide has a molecular weight of 1668.30 g/mol, XLogP of 11.49, 22 rotatable bonds, 9 hydrogen bond donors, and 24 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]-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;(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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 158637799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).