bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)

C96H116N24O10S2 — CID 158028752

About bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)

bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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) (PubChem CID 158028752) has the molecular formula C96H116N24O10S2 and a molecular weight of 1830.28 g/mol. Its IUPAC name is bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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).

Molecular Properties

• Compound Name: bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)
• PubChem CID: 158028752
• Molecular Formula: C96H116N24O10S2
• Molecular Weight: 1830.28 g/mol
• Exact Mass: 1828.87
• IUPAC Name: bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)
• SMILES: [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(=O)NC(C)C.[C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.[C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
• InChI: InChI=1S/2C25H32N6O3S.2C23H26N6O2/c2*1-15(2)30-25(34)20(27-4)22(35-13-12-33)21-18(17-8-6-16(3)7-9-17)19-23(26)28-14-29-24(19)31(21)10-5-11-32;2*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/h2*6-9,14-15,20,22,32-33H,5,10-13H2,1-3H3,(H,30,34)(H2,26,28,29);2*6-9,12-14,30H,5,10-11H2,1-3H3,(H,28,31)(H2,24,26,27)/b;;2*17-12-
• InChIKey: FGXREFPXGJBJDL-DOZZWMITSA-N
• XLogP: 12.21
• TPSA: 482.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.28
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

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(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)?

The IUPAC name of bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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) (CID 158028752) is bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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).

What is the SMILES notation for bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)?

The canonical SMILES for bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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) is [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(=O)NC(C)C.[C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.[C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.

What is the InChIKey of bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)?

The InChIKey is FGXREFPXGJBJDL-DOZZWMITSA-N. The full InChI is InChI=1S/2C25H32N6O3S.2C23H26N6O2/c2*1-15(2)30-25(34)20(27-4)22(35-13-12-33)21-18(17-8-6-16(3)7-9-17)19-23(26)28-14-29-24(19)31(21)10-5-11-32;2*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/h2*6-9,14-15,20,22,32-33H,5,10-13H2,1-3H3,(H,30,34)(H2,26,28,29);2*6-9,12-14,30H,5,10-11H2,1-3H3,(H,28,31)(H2,24,26,27)/b;;2*17-12-.

What are the key properties of bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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)?

bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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) has a molecular weight of 1830.28 g/mol, XLogP of 12.21, 36 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide);bis((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) is sourced from PubChem (CID 158028752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).