bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one

C89H94N22O8 — CID 161493401

About bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one

bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 161493401) has the molecular formula C89H94N22O8 and a molecular weight of 1599.88 g/mol. Its IUPAC name is bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 161493401
• Molecular Formula: C89H94N22O8
• Molecular Weight: 1599.88 g/mol
• Exact Mass: 1598.76
• IUPAC Name: bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(C)=O
• InChI: InChI=1S/C24H26N6O2.C23H26N6O2.2C21H21N5O2/c1-16-6-8-17(9-7-16)20-19(14-18(26-2)24(32)29-10-3-4-11-29)30(12-5-13-31)23-21(20)22(25)27-15-28-23;1-14(2)28-23(31)17(25-4)12-18-19(16-8-6-15(3)7-9-16)20-21(24)26-13-27-22(20)29(18)10-5-11-30;2*1-13-5-7-15(8-6-13)18-17(11-16(23-3)14(2)28)26(9-4-10-27)21-19(18)20(22)24-12-25-21/h6-9,14-15,31H,3-5,10-13H2,1H3,(H2,25,27,28);6-9,12-14,30H,5,10-11H2,1-3H3,(H,28,31)(H2,24,26,27);2*5-8,11-12,27H,4,9-10H2,1-2H3,(H2,22,24,25)/b18-14-;17-12-;2*16-11-
• InChIKey: WFWUBNNIIXIDJH-MDNHQUAISA-N
• XLogP: 12.85
• TPSA: 408.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.88
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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 bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one (CID 161493401) is bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCCC1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)C.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(C)=O.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(C)=O.

What is the InChIKey of bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is WFWUBNNIIXIDJH-MDNHQUAISA-N. The full InChI is InChI=1S/C24H26N6O2.C23H26N6O2.2C21H21N5O2/c1-16-6-8-17(9-7-16)20-19(14-18(26-2)24(32)29-10-3-4-11-29)30(12-5-13-31)23-21(20)22(25)27-15-28-23;1-14(2)28-23(31)17(25-4)12-18-19(16-8-6-15(3)7-9-16)20-21(24)26-13-27-22(20)29(18)10-5-11-30;2*1-13-5-7-15(8-6-13)18-17(11-16(23-3)14(2)28)26(9-4-10-27)21-19(18)20(22)24-12-25-21/h6-9,14-15,31H,3-5,10-13H2,1H3,(H2,25,27,28);6-9,12-14,30H,5,10-11H2,1-3H3,(H,28,31)(H2,24,26,27);2*5-8,11-12,27H,4,9-10H2,1-2H3,(H2,22,24,25)/b18-14-;17-12-;2*16-11-.

What are the key properties of bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one?

bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 1599.88 g/mol, XLogP of 12.85, 25 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 161493401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).