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

C94H103N25O8 — CID 159915427

About (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one

(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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 159915427) has the molecular formula C94H103N25O8 and a molecular weight of 1711.02 g/mol. Its IUPAC name is (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 159915427
• Molecular Formula: C94H103N25O8
• Molecular Weight: 1711.02 g/mol
• Exact Mass: 1709.84
• IUPAC Name: (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• 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)N1CCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C25H29N7O2.C24H26N6O2.C23H24N6O2.C22H24N6O2/c1-17-5-7-18(8-6-17)21-20(15-19(27-2)25(34)31-12-10-30(3)11-13-31)32(9-4-14-33)24-22(21)23(26)28-16-29-24;1-16-6-8-17(9-7-16)20-19(14-18(26-2)24(32)29-10-3-4-11-29)30(12-5-13-31)23-21(20)22(25)27-15-28-23;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;1-14-6-8-15(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/h5-8,15-16,33H,4,9-14H2,1,3H3,(H2,26,28,29);6-9,14-15,31H,3-5,10-13H2,1H3,(H2,25,27,28);5-8,13-14,30H,3-4,9-12H2,1H3,(H2,24,26,27);6-9,12-13,29H,5,10-11H2,1,3-4H3,(H2,23,25,26)/b19-15-;18-14-;17-13-;16-12-
• InChIKey: NXSIAQYEUFTSGG-YVZSZECMSA-N
• XLogP: 11.24
• TPSA: 409.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.02
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	8
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]-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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (CID 159915427) is (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

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

The canonical SMILES for (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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one 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)N1CCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCN(C)CC1.

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

The InChIKey is NXSIAQYEUFTSGG-YVZSZECMSA-N. The full InChI is InChI=1S/C25H29N7O2.C24H26N6O2.C23H24N6O2.C22H24N6O2/c1-17-5-7-18(8-6-17)21-20(15-19(27-2)25(34)31-12-10-30(3)11-13-31)32(9-4-14-33)24-22(21)23(26)28-16-29-24;1-16-6-8-17(9-7-16)20-19(14-18(26-2)24(32)29-10-3-4-11-29)30(12-5-13-31)23-21(20)22(25)27-15-28-23;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;1-14-6-8-15(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/h5-8,15-16,33H,4,9-14H2,1,3H3,(H2,26,28,29);6-9,14-15,31H,3-5,10-13H2,1H3,(H2,25,27,28);5-8,13-14,30H,3-4,9-12H2,1H3,(H2,24,26,27);6-9,12-13,29H,5,10-11H2,1,3-4H3,(H2,23,25,26)/b19-15-;18-14-;17-13-;16-12-.

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

(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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 1711.02 g/mol, XLogP of 11.24, 24 rotatable bonds, 8 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]-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]-2-isocyano-N,N-dimethylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 159915427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).