(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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

C96H110N24O11 — CID 158149782

About (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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 (PubChem CID 158149782) has the molecular formula C96H110N24O11 and a molecular weight of 1776.09 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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.

Molecular Properties

• Compound Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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
• PubChem CID: 158149782
• Molecular Formula: C96H110N24O11
• Molecular Weight: 1776.09 g/mol
• Exact Mass: 1774.88
• IUPAC Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)CCC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO
• InChI: InChI=1S/C24H28N6O4.C24H26N6O3.2C24H28N6O2/c1-15-5-7-16(8-6-15)19-18(11-17(26-3)23(34)29-24(2,12-32)13-33)30(9-4-10-31)22-20(19)21(25)27-14-28-22;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;1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(32)29-24(2,3)4)30(11-6-12-31)22-20(19)21(25)27-14-28-22;1-5-11-29(4)24(32)18(26-3)14-19-20(17-9-7-16(2)8-10-17)21-22(25)27-15-28-23(21)30(19)12-6-13-31/h5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28);4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28);7-10,13-14,31H,6,11-12H2,1-4H3,(H,29,32)(H2,25,27,28);7-10,14-15,31H,5-6,11-13H2,1-2,4H3,(H2,25,27,28)/b17-11-;18-14-;17-13-;18-14-
• InChIKey: FUYPBQCIUSGWBO-JYDQBVGOSA-N
• XLogP: 11.03
• TPSA: 473.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.09
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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?

The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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 (CID 158149782) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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.

What is the SMILES notation for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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?

The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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 is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)CCC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO.

What is the InChIKey of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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?

The InChIKey is FUYPBQCIUSGWBO-JYDQBVGOSA-N. The full InChI is InChI=1S/C24H28N6O4.C24H26N6O3.2C24H28N6O2/c1-15-5-7-16(8-6-15)19-18(11-17(26-3)23(34)29-24(2,12-32)13-33)30(9-4-10-31)22-20(19)21(25)27-14-28-22;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;1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(32)29-24(2,3)4)30(11-6-12-31)22-20(19)21(25)27-14-28-22;1-5-11-29(4)24(32)18(26-3)14-19-20(17-9-7-16(2)8-10-17)21-22(25)27-15-28-23(21)30(19)12-6-13-31/h5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28);4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28);7-10,13-14,31H,6,11-12H2,1-4H3,(H,29,32)(H2,25,27,28);7-10,14-15,31H,5-6,11-13H2,1-2,4H3,(H2,25,27,28)/b17-11-;18-14-;17-13-;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]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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 has a molecular weight of 1776.09 g/mol, XLogP of 11.03, 29 rotatable bonds, 12 hydrogen bond donors, and 27 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]-N-tert-butyl-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-methyl-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 is sourced from PubChem (CID 158149782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).