2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide

C34H51ClFN11O — CID 176703915

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide (PubChem CID 176703915) has the molecular formula C34H51ClFN11O and a molecular weight of 684.31 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide.

Molecular Properties

• Compound Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide
• PubChem CID: 176703915
• Molecular Formula: C34H51ClFN11O
• Molecular Weight: 684.31 g/mol
• Exact Mass: 683.40
• IUPAC Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(N)/C(=N/N)N(C)N)C3)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H39ClN10O.C7H12FN/c1-5-9-17-10-6-7-11-18(17)22-14-20-19(15-36(22)2)25(34-27(33-20)39-4)38-13-8-12-32-21(16-38)23(28)24(29)26(35-30)37(3)31;8-6-4-7-2-1-3-9(7)5-6/h6-7,10-11,22H,5,8-9,12-16,29-31H2,1-4H3;6-7H,1-5H2/b24-23+,35-26-
• InChIKey: PTTJYEAPVAAIMR-HWOLQANOSA-N
• XLogP: 3.50
• TPSA: 150.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.31
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide?

The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide (CID 176703915) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide.

What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide?

The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(N)/C(=N/N)N(C)N)C3)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide?

The InChIKey is PTTJYEAPVAAIMR-HWOLQANOSA-N. The full InChI is InChI=1S/C27H39ClN10O.C7H12FN/c1-5-9-17-10-6-7-11-18(17)22-14-20-19(15-36(22)2)25(34-27(33-20)39-4)38-13-8-12-32-21(16-38)23(28)24(29)26(35-30)37(3)31;8-6-4-7-2-1-3-9(7)5-6/h6-7,10-11,22H,5,8-9,12-16,29-31H2,1-4H3;6-7H,1-5H2/b24-23+,35-26-;.

What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide?

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide has a molecular weight of 684.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-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-methylprop-2-enimidamide is sourced from PubChem (CID 176703915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).