(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one

C₁₀₂H₁₁₆N₂₂O₁₀ — CID 159424335

About (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one

(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one (PubChem CID 159424335) has the molecular formula C₁₀₂H₁₁₆N₂₂O₁₀ and a molecular weight of 1810.19 g/mol. Its IUPAC name is (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one.

Molecular Properties

• Compound Name: (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one
• PubChem CID: 159424335
• Molecular Formula: C₁₀₂H₁₁₆N₂₂O₁₀
• Molecular Weight: 1810.19 g/mol
• Exact Mass: 1808.92
• IUPAC Name: (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CC)CO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H34N6O2.C25H30N6O3.C24H27N5O2.C23H25N5O3/c1-18-4-6-22(7-5-18)25-24(36(8-3-9-37)28-26(25)27(31)33-17-34-28)13-23(32-2)29(38)35-30-14-19-10-20(15-30)12-21(11-19)16-30;1-5-25(3,14-33)30-24(34)18(27-4)13-19-20(17-9-7-16(2)8-10-17)21-22(26)28-15-29-23(21)31(19)11-6-12-32;1-4-5-7-20(31)18(26-3)14-19-21(17-10-8-16(2)9-11-17)22-23(25)27-15-28-24(22)29(19)12-6-13-30;1-15-6-8-16(9-7-15)20-18(13-17(25-2)19(31)5-3-11-29)28(10-4-12-30)23-21(20)22(24)26-14-27-23/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34);7-10,13,15,32-33H,5-6,11-12,14H2,1-3H3,(H,30,34)(H2,26,28,29);8-11,14-15,30H,4-7,12-13H2,1-2H3,(H2,25,27,28);6-9,13-14,29-30H,3-5,10-12H2,1H3,(H2,24,26,27)/b23-13-;18-13-;18-14-;17-13-
• InChIKey: LQDSTNBWDRAXQD-AZURPHIZSA-N
• XLogP: 14.99
• TPSA: 458.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.19
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one?

The IUPAC name of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one (CID 159424335) is (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one.

What is the SMILES notation for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one?

The canonical SMILES for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)CCCO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CC)CO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one?

The InChIKey is LQDSTNBWDRAXQD-AZURPHIZSA-N. The full InChI is InChI=1S/C30H34N6O2.C25H30N6O3.C24H27N5O2.C23H25N5O3/c1-18-4-6-22(7-5-18)25-24(36(8-3-9-37)28-26(25)27(31)33-17-34-28)13-23(32-2)29(38)35-30-14-19-10-20(15-30)12-21(11-19)16-30;1-5-25(3,14-33)30-24(34)18(27-4)13-19-20(17-9-7-16(2)8-10-17)21-22(26)28-15-29-23(21)31(19)11-6-12-32;1-4-5-7-20(31)18(26-3)14-19-21(17-10-8-16(2)9-11-17)22-23(25)27-15-28-24(22)29(19)12-6-13-30;1-15-6-8-16(9-7-15)20-18(13-17(25-2)19(31)5-3-11-29)28(10-4-12-30)23-21(20)22(24)26-14-27-23/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34);7-10,13,15,32-33H,5-6,11-12,14H2,1-3H3,(H,30,34)(H2,26,28,29);8-11,14-15,30H,4-7,12-13H2,1-2H3,(H2,25,27,28);6-9,13-14,29-30H,3-5,10-12H2,1H3,(H2,24,26,27)/b23-13-;18-13-;18-14-;17-13-.

What are the key properties of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one?

(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one has a molecular weight of 1810.19 g/mol, XLogP of 14.99, 34 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1-hydroxy-2-methylbutan-2-yl)-2-isocyanoprop-2-enamide;(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanohept-1-en-3-one is sourced from PubChem (CID 159424335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159424335 — identifiers, structure, computed properties (public domain)

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