5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C30H30Cl2FN5O2 — CID 166929326

About 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166929326) has the molecular formula C30H30Cl2FN5O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166929326
• Molecular Formula: C30H30Cl2FN5O2
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.18
• IUPAC Name: 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3(CCNC3)C2)c2cc(Cl)c(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C30H30Cl2FN5O2/c1-37-9-3-5-18(37)13-40-29-35-27-21(28(36-29)38-15-30(16-38)7-8-34-14-30)12-23(32)25(26(27)33)20-11-19(39)10-17-4-2-6-22(31)24(17)20/h2,4,6,10-12,18,34,39H,3,5,7-9,13-16H2,1H3/t18-/m0/s1
• InChIKey: KXPYTONEFNULQA-SFHVURJKSA-N
• XLogP: 5.87
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 166929326) is 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CC3(CCNC3)C2)c2cc(Cl)c(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is KXPYTONEFNULQA-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O2/c1-37-9-3-5-18(37)13-40-29-35-27-21(28(36-29)38-15-30(16-38)7-8-34-14-30)12-23(32)25(26(27)33)20-11-19(39)10-17-4-2-6-22(31)24(17)20/h2,4,6,10-12,18,34,39H,3,5,7-9,13-16H2,1H3/t18-/m0/s1.

What are the key properties of 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 582.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166929326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).