(E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile

C99H94N30O8 — CID 160816949

About (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile

(E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile (PubChem CID 160816949) has the molecular formula C99H94N30O8 and a molecular weight of 1832.04 g/mol. Its IUPAC name is (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile.

Molecular Properties

• Compound Name: (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile
• PubChem CID: 160816949
• Molecular Formula: C99H94N30O8
• Molecular Weight: 1832.04 g/mol
• Exact Mass: 1830.79
• IUPAC Name: (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile
• SMILES: CC(C)NC(=O)/C(C#N)=C/c1ccc2[nH]ncc2c1.CCC(=O)/C(C#N)=C/C1CCN(c2ncnc3nc[nH]c23)CC1.CCC(=O)/C(C#N)=C/c1cccc(C(=O)c2c[nH]c3ncccc23)c1.CN(C)C(=O)/C(C#N)=C/c1ccc2[nH]ncc2c1.N#C/C(=C\c1nc2c(N)ncnc2n1CCCO)C(N)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)c1ccccn1
• InChI: InChI=1S/C24H22N6O.C20H15N3O2.C16H18N6O.C14H14N4O.C13H12N4O.C12H13N7O2/c1-16-7-9-17(10-8-16)21-20(14-19(26-2)18-6-3-4-11-27-18)30(12-5-13-31)24-22(21)23(25)28-15-29-24;1-2-18(24)15(11-21)10-13-5-3-6-14(9-13)19(25)17-12-23-20-16(17)7-4-8-22-20;1-2-13(23)12(8-17)7-11-3-5-22(6-4-11)16-14-15(19-9-18-14)20-10-21-16;1-9(2)17-14(19)11(7-15)5-10-3-4-13-12(6-10)8-16-18-13;1-17(2)13(18)10(7-14)5-9-3-4-12-11(6-9)8-15-16-12;13-5-7(11(15)21)4-8-18-9-10(14)16-6-17-12(9)19(8)2-1-3-20/h3-4,6-11,14-15,31H,5,12-13H2,1H3,(H2,25,28,29);3-10,12H,2H2,1H3,(H,22,23);7,9-11H,2-6H2,1H3,(H,18,19,20,21);3-6,8-9H,1-2H3,(H,16,18)(H,17,19);3-6,8H,1-2H3,(H,15,16);4,6,20H,1-3H2,(H2,15,21)(H2,14,16,17)/b19-14-;15-10+;12-7+;11-5+;10-5+;7-4+
• InChIKey: SFAIHTVUVNNYBU-ADBMCDSDSA-N
• XLogP: 12.60
• TPSA: 590.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.04
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile?

The IUPAC name of (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile (CID 160816949) is (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile.

What is the SMILES notation for (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile?

The canonical SMILES for (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile is CC(C)NC(=O)/C(C#N)=C/c1ccc2[nH]ncc2c1.CCC(=O)/C(C#N)=C/C1CCN(c2ncnc3nc[nH]c23)CC1.CCC(=O)/C(C#N)=C/c1cccc(C(=O)c2c[nH]c3ncccc23)c1.CN(C)C(=O)/C(C#N)=C/c1ccc2[nH]ncc2c1.N#C/C(=C\c1nc2c(N)ncnc2n1CCCO)C(N)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)c1ccccn1.

What is the InChIKey of (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile?

The InChIKey is SFAIHTVUVNNYBU-ADBMCDSDSA-N. The full InChI is InChI=1S/C24H22N6O.C20H15N3O2.C16H18N6O.C14H14N4O.C13H12N4O.C12H13N7O2/c1-16-7-9-17(10-8-16)21-20(14-19(26-2)18-6-3-4-11-27-18)30(12-5-13-31)24-22(21)23(25)28-15-29-24;1-2-18(24)15(11-21)10-13-5-3-6-14(9-13)19(25)17-12-23-20-16(17)7-4-8-22-20;1-2-13(23)12(8-17)7-11-3-5-22(6-4-11)16-14-15(19-9-18-14)20-10-21-16;1-9(2)17-14(19)11(7-15)5-10-3-4-13-12(6-10)8-16-18-13;1-17(2)13(18)10(7-14)5-9-3-4-12-11(6-9)8-15-16-12;13-5-7(11(15)21)4-8-18-9-10(14)16-6-17-12(9)19(8)2-1-3-20/h3-4,6-11,14-15,31H,5,12-13H2,1H3,(H2,25,28,29);3-10,12H,2H2,1H3,(H,22,23);7,9-11H,2-6H2,1H3,(H,18,19,20,21);3-6,8-9H,1-2H3,(H,16,18)(H,17,19);3-6,8H,1-2H3,(H,15,16);4,6,20H,1-3H2,(H2,15,21)(H2,14,16,17)/b19-14-;15-10+;12-7+;11-5+;10-5+;7-4+.

What are the key properties of (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile?

(E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile has a molecular weight of 1832.04 g/mol, XLogP of 12.60, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-amino-9-(3-hydroxypropyl)purin-8-yl]-2-cyanoprop-2-enamide;3-[4-amino-6-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propan-1-ol;(E)-2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide;(E)-2-cyano-3-(1H-indazol-5-yl)-N-propan-2-ylprop-2-enamide;(2E)-3-oxo-2-[[1-(7H-purin-6-yl)piperidin-4-yl]methylidene]pentanenitrile;(2E)-3-oxo-2-[[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methylidene]pentanenitrile is sourced from PubChem (CID 160816949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).