5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H39ClF4N6O — CID 166080648

About 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166080648) has the molecular formula C33H39ClF4N6O and a molecular weight of 647.16 g/mol. Its IUPAC name is 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166080648
• Molecular Formula: C33H39ClF4N6O
• Molecular Weight: 647.16 g/mol
• Exact Mass: 646.28
• IUPAC Name: 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.COc1nc(N2CCNC(C)C2)c2cc(F)c(-c3cc(N)c(F)c4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H21ClF3N5O.C7H12FN.C2H6/c1-11-10-33(7-6-30-11)23-14-8-16(26)19(21(28)22(14)31-24(32-23)34-2)13-9-17(29)20(27)12-4-3-5-15(25)18(12)13;8-6-4-7-2-1-3-9(7)5-6;1-2/h3-5,8-9,11,30H,6-7,10,29H2,1-2H3;6-7H,1-5H2;1-2H3
• InChIKey: ACOZXKZLIDCYPT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.16
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166080648) is 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.COc1nc(N2CCNC(C)C2)c2cc(F)c(-c3cc(N)c(F)c4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is ACOZXKZLIDCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O.C7H12FN.C2H6/c1-11-10-33(7-6-30-11)23-14-8-16(26)19(21(28)22(14)31-24(32-23)34-2)13-9-17(29)20(27)12-4-3-5-15(25)18(12)13;8-6-4-7-2-1-3-9(7)5-6;1-2/h3-5,8-9,11,30H,6-7,10,29H2,1-2H3;6-7H,1-5H2;1-2H3.

What are the key properties of 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 647.16 g/mol, XLogP of 7.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166080648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).