1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H62FIN11O6PS — CID 176976403

About 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976403) has the molecular formula C57H62FIN11O6PS and a molecular weight of 1206.14 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976403
• Molecular Formula: C57H62FIN11O6PS
• Molecular Weight: 1206.14 g/mol
• Exact Mass: 1205.34
• IUPAC Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(COc2c(-c3c(C)c(F)cc4c3cnn4PI)c(C3CC3)cc3c(N(C)C)nc(OCC(C)O)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O
• InChI: InChI=1S/C57H62FIN11O6PS/c1-30(2)51(56(74)68-19-9-10-46(68)55(73)61-23-34-11-14-37(15-12-34)53-33(5)62-29-78-53)69-25-42(45(26-71)66-69)38-18-13-35(20-44(38)60-6)28-75-52-49(48-32(4)43(58)22-47-41(48)24-63-70(47)77-59)39(36-16-17-36)21-40-50(52)64-57(76-27-31(3)72)65-54(40)67(7)8/h11-15,18,20-22,24-26,29-31,36,46,51,60,72,77H,9-10,16-17,19,23,27-28H2,1-8H3,(H,61,73)
• InChIKey: UHXMKTRYMLSMDA-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 194.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.14
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976403) is 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1cc(COc2c(-c3c(C)c(F)cc4c3cnn4PI)c(C3CC3)cc3c(N(C)C)nc(OCC(C)O)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O.

What is the InChIKey of 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UHXMKTRYMLSMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62FIN11O6PS/c1-30(2)51(56(74)68-19-9-10-46(68)55(73)61-23-34-11-14-37(15-12-34)53-33(5)62-29-78-53)69-25-42(45(26-71)66-69)38-18-13-35(20-44(38)60-6)28-75-52-49(48-32(4)43(58)22-47-41(48)24-63-70(47)77-59)39(36-16-17-36)21-40-50(52)64-57(76-27-31(3)72)65-54(40)67(7)8/h11-15,18,20-22,24-26,29-31,36,46,51,60,72,77H,9-10,16-17,19,23,27-28H2,1-8H3,(H,61,73).

What are the key properties of 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1206.14 g/mol, XLogP of 10.82, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[6-cyclopropyl-4-(dimethylamino)-7-(6-fluoro-1-iodophosphanyl-5-methylindazol-4-yl)-2-(2-hydroxypropoxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).