tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C41H51F4N7O5S — CID 164903920

About tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 164903920) has the molecular formula C41H51F4N7O5S and a molecular weight of 829.96 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 164903920
• Molecular Formula: C41H51F4N7O5S
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.36
• IUPAC Name: tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC(C)(C)OC(=O)N1CCCC1.COc1nc(N(C)C)c2cc(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C25H22F3N5O3S.C9H17NO2.C7H12FN/c1-25(2,3)36-24(34)32-22-13(10-29)16-11(7-8-14(26)20(16)37-22)17-15(27)9-12-19(18(17)28)30-23(35-6)31-21(12)33(4)5;1-9(2,3)12-8(11)10-6-4-5-7-10;8-6-4-7-2-1-3-9(7)5-6/h7-9H,1-6H3,(H,32,34);4-7H2,1-3H3;6-7H,1-5H2
• InChIKey: SCSAXOHBNMVQAI-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 164903920) is tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC(C)(C)OC(=O)N1CCCC1.COc1nc(N(C)C)c2cc(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is SCSAXOHBNMVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S.C9H17NO2.C7H12FN/c1-25(2,3)36-24(34)32-22-13(10-29)16-11(7-8-14(26)20(16)37-22)17-15(27)9-12-19(18(17)28)30-23(35-6)31-21(12)33(4)5;1-9(2,3)12-8(11)10-6-4-5-7-10;8-6-4-7-2-1-3-9(7)5-6/h7-9H,1-6H3,(H,32,34);4-7H2,1-3H3;6-7H,1-5H2.

What are the key properties of tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 829.96 g/mol, XLogP of 9.43, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 164903920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).