5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol

C33H34ClF4N5O2 — CID 175637458

About 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol

5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 175637458) has the molecular formula C33H34ClF4N5O2 and a molecular weight of 644.11 g/mol. Its IUPAC name is 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 175637458
• Molecular Formula: C33H34ClF4N5O2
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.23
• IUPAC Name: 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
• SMILES: CC[C@@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)c(F)cc23)C[C@@H](C)N1
• InChI: InChI=1S/C33H34ClF4N5O2/c1-3-20-15-42(13-17(2)39-20)31-23-11-25(37)27(22-10-21(44)9-18-5-6-24(36)28(34)26(18)22)29(38)30(23)40-32(41-31)45-16-33-7-4-8-43(33)14-19(35)12-33/h5-6,9-11,17,19-20,39,44H,3-4,7-8,12-16H2,1-2H3/t17-,19-,20-,33+/m1/s1
• InChIKey: XQWZNMXLHBNZDP-HYULCLHXSA-N
• XLogP: 6.76
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol (CID 175637458) is 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is CC[C@@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)c(F)cc23)C[C@@H](C)N1.

What is the InChIKey of 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is XQWZNMXLHBNZDP-HYULCLHXSA-N. The full InChI is InChI=1S/C33H34ClF4N5O2/c1-3-20-15-42(13-17(2)39-20)31-23-11-25(37)27(22-10-21(44)9-18-5-6-24(36)28(34)26(18)22)29(38)30(23)40-32(41-31)45-16-33-7-4-8-43(33)14-19(35)12-33/h5-6,9-11,17,19-20,39,44H,3-4,7-8,12-16H2,1-2H3/t17-,19-,20-,33+/m1/s1.

What are the key properties of 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol?

5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 644.11 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175637458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).