N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane

C36H55ClF7N7O — CID 170595337

About N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane

N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane (PubChem CID 170595337) has the molecular formula C36H55ClF7N7O and a molecular weight of 770.32 g/mol. Its IUPAC name is N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane.

Molecular Properties

• Compound Name: N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane
• PubChem CID: 170595337
• Molecular Formula: C36H55ClF7N7O
• Molecular Weight: 770.32 g/mol
• Exact Mass: 769.40
• IUPAC Name: N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane
• SMILES: CC.CCC(C)C.CCCc1nc(/C=C(Cl)/C(N)=C(F)\C(F)=C\C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C22H25ClF6N6O.C7H12FN.C5H12.C2H6/c1-5-6-13-15-19(33-21(36-4)34-20(15)35(3)8-7-31-2)17(26)14(32-13)9-11(23)18(30)16(25)12(24)10-22(27,28)29;8-6-4-7-2-1-3-9(7)5-6;1-4-5(2)3;1-2/h9-10,31H,5-8,30H2,1-4H3;6-7H,1-5H2;5H,4H2,1-3H3;1-2H3/b11-9-,12-10-,18-16-
• InChIKey: QSAJDEAGEJKAKM-KGCWVFETSA-N
• XLogP: 9.19
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.32
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane?

The IUPAC name of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane (CID 170595337) is N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane.

What is the SMILES notation for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane?

The canonical SMILES for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane is CC.CCC(C)C.CCCc1nc(/C=C(Cl)/C(N)=C(F)\C(F)=C\C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12.FC1CC2CCCN2C1.

What is the InChIKey of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane?

The InChIKey is QSAJDEAGEJKAKM-KGCWVFETSA-N. The full InChI is InChI=1S/C22H25ClF6N6O.C7H12FN.C5H12.C2H6/c1-5-6-13-15-19(33-21(36-4)34-20(15)35(3)8-7-31-2)17(26)14(32-13)9-11(23)18(30)16(25)12(24)10-22(27,28)29;8-6-4-7-2-1-3-9(7)5-6;1-4-5(2)3;1-2/h9-10,31H,5-8,30H2,1-4H3;6-7H,1-5H2;5H,4H2,1-3H3;1-2H3/b11-9-,12-10-,18-16-;;;.

What are the key properties of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane?

N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane has a molecular weight of 770.32 g/mol, XLogP of 9.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane is sourced from PubChem (CID 170595337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).