(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate

C110H106N24O11 — CID 157146786

About (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate (PubChem CID 157146786) has the molecular formula C110H106N24O11 and a molecular weight of 1940.21 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate.

Molecular Properties

• Compound Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
• PubChem CID: 157146786
• Molecular Formula: C110H106N24O11
• Molecular Weight: 1940.21 g/mol
• Exact Mass: 1938.85
• IUPAC Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
• SMILES: [C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(=O)OC.[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H26N6O2.C24H27N5O3.C21H21N5O3.C19H16N4O2.C19H16N4O/c1-18-9-11-20(12-10-18)23-22(33(13-6-14-34)26-24(23)25(28)31-17-32-26)15-21(29-2)27(35)30-16-19-7-4-3-5-8-19;1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(31)32-24(2,3)4)29(11-6-12-30)22-20(19)21(25)27-14-28-22;1-13-5-7-14(8-6-13)17-16(11-15(23-2)21(28)29-3)26(9-4-10-27)20-18(17)19(22)24-12-25-20;1-11-4-6-12(7-5-11)16-13(9-15(21-2)19(24)25-3)8-14-17(16)18(20)23-10-22-14;1-11-4-6-13(7-5-11)17-14(8-15(21-3)12(2)24)9-16-18(17)19(20)23-10-22-16/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);7-10,13-14,30H,6,11-12H2,1-4H3,(H2,25,27,28);5-8,11-12,27H,4,9-10H2,1,3H3,(H2,22,24,25);4-7,9-10H,8H2,1,3H3,(H2,20,22,23);4-8,10H,9H2,1-2H3,(H2,20,22,23)/b21-15-;17-13-;15-11-;15-9-;15-8-
• InChIKey: AKUJEOSZAOURRN-VDCXNMDPSA-N
• XLogP: 16.54
• TPSA: 481.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.21
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?

The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate (CID 157146786) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate.

What is the SMILES notation for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?

The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(=O)OC.[C-]#[N+]/C(=C\C1=C(c2ccc(C)cc2)c2c(N)ncnc2C1)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)OC(C)(C)C.

What is the InChIKey of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?

The InChIKey is AKUJEOSZAOURRN-VDCXNMDPSA-N. The full InChI is InChI=1S/C27H26N6O2.C24H27N5O3.C21H21N5O3.C19H16N4O2.C19H16N4O/c1-18-9-11-20(12-10-18)23-22(33(13-6-14-34)26-24(23)25(28)31-17-32-26)15-21(29-2)27(35)30-16-19-7-4-3-5-8-19;1-15-7-9-16(10-8-15)19-18(13-17(26-5)23(31)32-24(2,3)4)29(11-6-12-30)22-20(19)21(25)27-14-28-22;1-13-5-7-14(8-6-13)17-16(11-15(23-2)21(28)29-3)26(9-4-10-27)20-18(17)19(22)24-12-25-20;1-11-4-6-12(7-5-11)16-13(9-15(21-2)19(24)25-3)8-14-17(16)18(20)23-10-22-14;1-11-4-6-13(7-5-11)17-14(8-15(21-3)12(2)24)9-16-18(17)19(20)23-10-22-16/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);7-10,13-14,30H,6,11-12H2,1-4H3,(H2,25,27,28);5-8,11-12,27H,4,9-10H2,1,3H3,(H2,22,24,25);4-7,9-10H,8H2,1,3H3,(H2,20,22,23);4-8,10H,9H2,1-2H3,(H2,20,22,23)/b21-15-;17-13-;15-11-;15-9-;15-8-.

What are the key properties of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate?

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate has a molecular weight of 1940.21 g/mol, XLogP of 16.54, 26 rotatable bonds, 9 hydrogen bond donors, and 29 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-benzyl-2-isocyanoprop-2-enamide;(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 157146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).