(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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate

C104H118N24O13 — CID 160976806

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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate

(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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate (PubChem CID 160976806) has the molecular formula C104H118N24O13 and a molecular weight of 1912.24 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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate.

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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate
• PubChem CID: 160976806
• Molecular Formula: C104H118N24O13
• Molecular Weight: 1912.24 g/mol
• Exact Mass: 1910.93
• 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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)CCO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C(=O)OCC=C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H34N6O2.C27H30N6O4.C24H28N6O4.C23H26N6O3/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;1-6-14-37-26(36)27(3,4)32-25(35)19(29-5)15-20-21(18-10-8-17(2)9-11-18)22-23(28)30-16-31-24(22)33(20)12-7-13-34;1-15-5-7-16(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;1-15-5-7-16(8-6-15)19-18(13-17(25-2)23(32)28(3)10-12-31)29(9-4-11-30)22-20(19)21(24)26-14-27-22/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34);6,8-11,15-16,34H,1,7,12-14H2,2-4H3,(H,32,35)(H2,28,30,31);5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28);5-8,13-14,30-31H,4,9-12H2,1,3H3,(H2,24,26,27)/b23-13-;19-15-;17-11-;17-13-
• InChIKey: SYZCKDUMPLSOKW-OBOURSHCSA-N
• XLogP: 11.55
• TPSA: 519.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.24
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate (CID 160976806) 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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate.

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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N(C)CCO.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(C)C(=O)OCC=C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

The InChIKey is SYZCKDUMPLSOKW-OBOURSHCSA-N. The full InChI is InChI=1S/C30H34N6O2.C27H30N6O4.C24H28N6O4.C23H26N6O3/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;1-6-14-37-26(36)27(3,4)32-25(35)19(29-5)15-20-21(18-10-8-17(2)9-11-18)22-23(28)30-16-31-24(22)33(20)12-7-13-34;1-15-5-7-16(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;1-15-5-7-16(8-6-15)19-18(13-17(25-2)23(32)28(3)10-12-31)29(9-4-11-30)22-20(19)21(24)26-14-27-22/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34);6,8-11,15-16,34H,1,7,12-14H2,2-4H3,(H,32,35)(H2,28,30,31);5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28);5-8,13-14,30-31H,4,9-12H2,1,3H3,(H2,24,26,27)/b23-13-;19-15-;17-11-;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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate?

(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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate has a molecular weight of 1912.24 g/mol, XLogP of 11.55, 34 rotatable bonds, 14 hydrogen bond donors, and 29 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)-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]-N-(2-hydroxyethyl)-2-isocyano-N-methylprop-2-enamide;prop-2-enyl 2-[[(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 160976806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).