(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H52ClFN8O2 — CID 176703785

About (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703785) has the molecular formula C36H52ClFN8O2 and a molecular weight of 683.32 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703785
• Molecular Formula: C36H52ClFN8O2
• Molecular Weight: 683.32 g/mol
• Exact Mass: 682.39
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1CC.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H40ClN7O2.C7H12FN/c1-6-11-19-12-8-9-13-20(19)24-16-22-21(17-36(24)7-2)27(34-29(33-22)39-5)37-15-10-14-32-23(18-37)25(30)26(31)28(38)35(3)4;8-6-4-7-2-1-3-9(7)5-6/h8-9,12-13,24H,6-7,10-11,14-18,31H2,1-5H3;6-7H,1-5H2/b26-25+
• InChIKey: LXWHSEJRWAJTIG-BTKVJIOYSA-N
• XLogP: 4.90
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.32
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703785) is (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-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-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1CC.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is LXWHSEJRWAJTIG-BTKVJIOYSA-N. The full InChI is InChI=1S/C29H40ClN7O2.C7H12FN/c1-6-11-19-12-8-9-13-20(19)24-16-22-21(17-36(24)7-2)27(34-29(33-22)39-5)37-15-10-14-32-23(18-37)25(30)26(31)28(38)35(3)4;8-6-4-7-2-1-3-9(7)5-6/h8-9,12-13,24H,6-7,10-11,14-18,31H2,1-5H3;6-7H,1-5H2/b26-25+;.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 683.32 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).