2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C27H30ClF4N5O2 — CID 137248771

About 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 137248771) has the molecular formula C27H30ClF4N5O2 and a molecular weight of 568.02 g/mol. Its IUPAC name is 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• PubChem CID: 137248771
• Molecular Formula: C27H30ClF4N5O2
• Molecular Weight: 568.02 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• SMILES: C[C@@H]1CN(c2nc(OCCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)CN1
• InChI: InChI=1S/C27H30ClF4N5O2/c1-15-13-37(16(2)12-33-15)25-17-11-18(28)21(22-19(29)5-3-6-20(22)38)23(30)24(17)34-26(35-25)39-10-4-8-36-9-7-27(31,32)14-36/h3,5-6,11,15-16,33,38H,4,7-10,12-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VYTICCRFUMEBQZ-CVEARBPZSA-N
• XLogP: 5.23
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 137248771) is 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is C[C@@H]1CN(c2nc(OCCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)CN1.

What is the InChIKey of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The InChIKey is VYTICCRFUMEBQZ-CVEARBPZSA-N. The full InChI is InChI=1S/C27H30ClF4N5O2/c1-15-13-37(16(2)12-33-15)25-17-11-18(28)21(22-19(29)5-3-6-20(22)38)23(30)24(17)34-26(35-25)39-10-4-8-36-9-7-27(31,32)14-36/h3,5-6,11,15-16,33,38H,4,7-10,12-14H2,1-2H3/t15-,16+/m1/s1.

What are the key properties of 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 568.02 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137248771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).