(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide

C114H97N23O9 — CID 157467437

About (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide (PubChem CID 157467437) has the molecular formula C114H97N23O9 and a molecular weight of 1933.18 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide
• PubChem CID: 157467437
• Molecular Formula: C114H97N23O9
• Molecular Weight: 1933.18 g/mol
• Exact Mass: 1931.78
• IUPAC Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)NCCC.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(C)=O
• InChI: InChI=1S/C31H26N6O2.C30H24N6O2.C29H21N5O2.C24H26N6O3/c1-3-16-34-31(38)27(33-2)18-21-8-7-9-23(17-21)37-19-26(28-29(32)35-20-36-30(28)37)22-12-14-25(15-13-22)39-24-10-5-4-6-11-24;1-32-26(30(37)35(2)3)17-20-8-7-9-22(16-20)36-18-25(27-28(31)33-19-34-29(27)36)21-12-14-24(15-13-21)38-23-10-5-4-6-11-23;1-19(35)26(31-2)16-20-7-6-8-22(15-20)34-17-25(27-28(30)32-18-33-29(27)34)21-11-13-24(14-12-21)36-23-9-4-3-5-10-23;1-16-4-6-17(7-5-16)20-19(14-18(26-2)24(32)29-9-12-33-13-10-29)30(8-3-11-31)23-21(20)22(25)27-15-28-23/h4-15,17-20H,3,16H2,1H3,(H,34,38)(H2,32,35,36);4-19H,2-3H3,(H2,31,33,34);3-18H,1H3,(H2,30,32,33);4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28)/b27-18-;26-17-;26-16-;18-14-
• InChIKey: BUQKJJWBPFKKLU-NVYNRBLUSA-N
• XLogP: 20.86
• TPSA: 388.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1933.18
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide?

The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide (CID 157467437) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide.

What is the SMILES notation for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide?

The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)NCCC.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(C)=O.

What is the InChIKey of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide?

The InChIKey is BUQKJJWBPFKKLU-NVYNRBLUSA-N. The full InChI is InChI=1S/C31H26N6O2.C30H24N6O2.C29H21N5O2.C24H26N6O3/c1-3-16-34-31(38)27(33-2)18-21-8-7-9-23(17-21)37-19-26(28-29(32)35-20-36-30(28)37)22-12-14-25(15-13-22)39-24-10-5-4-6-11-24;1-32-26(30(37)35(2)3)17-20-8-7-9-22(16-20)36-18-25(27-28(31)33-19-34-29(27)36)21-12-14-24(15-13-21)38-23-10-5-4-6-11-23;1-19(35)26(31-2)16-20-7-6-8-22(15-20)34-17-25(27-28(30)32-18-33-29(27)34)21-11-13-24(14-12-21)36-23-9-4-3-5-10-23;1-16-4-6-17(7-5-16)20-19(14-18(26-2)24(32)29-9-12-33-13-10-29)30(8-3-11-31)23-21(20)22(25)27-15-28-23/h4-15,17-20H,3,16H2,1H3,(H,34,38)(H2,32,35,36);4-19H,2-3H3,(H2,31,33,34);3-18H,1H3,(H2,30,32,33);4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28)/b27-18-;26-17-;26-16-;18-14-.

What are the key properties of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide?

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide has a molecular weight of 1933.18 g/mol, XLogP of 20.86, 26 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one;(Z)-4-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-3-isocyanobut-3-en-2-one;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N-propylprop-2-enamide is sourced from PubChem (CID 157467437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).