5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol

C32H36ClF2N5O2 — CID 175637428

About 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol

5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 175637428) has the molecular formula C32H36ClF2N5O2 and a molecular weight of 596.12 g/mol. Its IUPAC name is 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175637428
• Molecular Formula: C32H36ClF2N5O2
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.25
• IUPAC Name: 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CC[C@@H]1CN(c2nc(OC(C)[C@]3(C)CCCN3)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)c(F)cc23)C[C@@H](C)N1
• InChI: InChI=1S/C32H36ClF2N5O2/c1-5-20-16-40(15-17(2)37-20)30-23-14-25(34)27(22-13-21(41)12-19-8-6-9-24(33)26(19)22)28(35)29(23)38-31(39-30)42-18(3)32(4)10-7-11-36-32/h6,8-9,12-14,17-18,20,36-37,41H,5,7,10-11,15-16H2,1-4H3/t17-,18?,20-,32+/m1/s1
• InChIKey: VLIMQZJTADBSEL-BJCPEHELSA-N
• XLogP: 6.57
• TPSA: 82.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
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-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol (CID 175637428) is 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol is CC[C@@H]1CN(c2nc(OC(C)[C@]3(C)CCCN3)nc3c(F)c(-c4cc(O)cc5cccc(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-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is VLIMQZJTADBSEL-BJCPEHELSA-N. The full InChI is InChI=1S/C32H36ClF2N5O2/c1-5-20-16-40(15-17(2)37-20)30-23-14-25(34)27(22-13-21(41)12-19-8-6-9-24(33)26(19)22)28(35)29(23)38-31(39-30)42-18(3)32(4)10-7-11-36-32/h6,8-9,12-14,17-18,20,36-37,41H,5,7,10-11,15-16H2,1-4H3/t17-,18?,20-,32+/m1/s1.

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

5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 596.12 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 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-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175637428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).