4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C29H29ClFN5O2 — CID 162766088

About 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766088) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 g/mol. Its IUPAC name is 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 162766088
• Molecular Formula: C29H29ClFN5O2
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.20
• IUPAC Name: 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H29ClFN5O2/c1-35-8-4-6-18(35)15-38-29-33-27-23(28(34-29)36-14-17-10-19(36)13-32-17)12-24(30)25(26(27)31)22-11-20(37)9-16-5-2-3-7-21(16)22/h2-3,5,7,9,11-12,17-19,32,37H,4,6,8,10,13-15H2,1H3/t17?,18-,19?/m0/s1
• InChIKey: UACBBBIZGYQMMT-XBMUEBEBSA-N
• XLogP: 4.97
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 162766088) is 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is UACBBBIZGYQMMT-XBMUEBEBSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-35-8-4-6-18(35)15-38-29-33-27-23(28(34-29)36-14-17-10-19(36)13-32-17)12-24(30)25(26(27)31)22-11-20(37)9-16-5-2-3-7-21(16)22/h2-3,5,7,9,11-12,17-19,32,37H,4,6,8,10,13-15H2,1H3/t17?,18-,19?/m0/s1.

What are the key properties of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 534.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).