(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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

C34H48ClFN8O3 — CID 176704344

About (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 176704344) has the molecular formula C34H48ClFN8O3 and a molecular weight of 671.26 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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: 176704344
• Molecular Formula: C34H48ClFN8O3
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.35
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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: CCc1cccc(O)c1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H36ClN7O3.C7H12FN/c1-6-16-9-7-10-21(36)22(16)20-13-18-17(14-34(20)4)25(32-27(31-18)38-5)35-12-8-11-30-19(15-35)23(28)24(29)26(37)33(2)3;8-6-4-7-2-1-3-9(7)5-6/h7,9-10,20,36H,6,8,11-15,29H2,1-5H3;6-7H,1-5H2/b24-23+
• InChIKey: SGZZVNRIVQCELJ-XMXXDQCKSA-N
• XLogP: 3.82
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 176704344) is (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 CCc1cccc(O)c1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 SGZZVNRIVQCELJ-XMXXDQCKSA-N. The full InChI is InChI=1S/C27H36ClN7O3.C7H12FN/c1-6-16-9-7-10-21(36)22(16)20-13-18-17(14-34(20)4)25(32-27(31-18)38-5)35-12-8-11-30-19(15-35)23(28)24(29)26(37)33(2)3;8-6-4-7-2-1-3-9(7)5-6/h7,9-10,20,36H,6,8,11-15,29H2,1-5H3;6-7H,1-5H2/b24-23+;.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 671.26 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-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 176704344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).