(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H45ClFN11O2S — CID 177033351

About (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177033351) has the molecular formula C35H45ClFN11O2S and a molecular weight of 738.34 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177033351
• Molecular Formula: C35H45ClFN11O2S
• Molecular Weight: 738.34 g/mol
• Exact Mass: 737.32
• IUPAC Name: (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C2)c(C#N)c(N2CC3(CCCCc4sc(N)c(C#N)c43)C2)n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C28H33ClN10O2S.C7H12FN/c1-37(2)26(40)22(32)21(29)18-13-38(10-6-9-34-18)24-17(12-31)25(36-27(35-24)41-3)39-14-28(15-39)8-5-4-7-19-20(28)16(11-30)23(33)42-19;8-6-4-7-2-1-3-9(7)5-6/h4-10,13-15,32-33H2,1-3H3;6-7H,1-5H2/b22-21+
• InChIKey: BTLFGUNADMSJJA-QUABFQRHSA-N
• XLogP: 3.70
• TPSA: 177.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.34
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177033351) is (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C2)c(C#N)c(N2CC3(CCCCc4sc(N)c(C#N)c43)C2)n1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BTLFGUNADMSJJA-QUABFQRHSA-N. The full InChI is InChI=1S/C28H33ClN10O2S.C7H12FN/c1-37(2)26(40)22(32)21(29)18-13-38(10-6-9-34-18)24-17(12-31)25(36-27(35-24)41-3)39-14-28(15-39)8-5-4-7-19-20(28)16(11-30)23(33)42-19;8-6-4-7-2-1-3-9(7)5-6/h4-10,13-15,32-33H2,1-3H3;6-7H,1-5H2/b22-21+;.

What are the key properties of (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 738.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177033351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).