4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol

C28H30ClFN6O — CID 174097542

About 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 174097542) has the molecular formula C28H30ClFN6O and a molecular weight of 521.04 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 174097542
• Molecular Formula: C28H30ClFN6O
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@@H]1CNCCN1c1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12
• InChI: InChI=1S/C28H30ClFN6O/c1-16-13-31-8-9-36(16)27-22-12-23(29)24(21-11-19(37)10-17-6-4-5-7-20(17)21)25(30)26(22)32-28(33-27)35-14-18(15-35)34(2)3/h4-7,10-12,16,18,31,37H,8-9,13-15H2,1-3H3/t16-/m1/s1
• InChIKey: AOAQUPJNRZZNDU-MRXNPFEDSA-N
• XLogP: 4.50
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol (CID 174097542) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol is C[C@@H]1CNCCN1c1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.

What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is AOAQUPJNRZZNDU-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H30ClFN6O/c1-16-13-31-8-9-36(16)27-22-12-23(29)24(21-11-19(37)10-17-6-4-5-7-20(17)21)25(30)26(22)32-28(33-27)35-14-18(15-35)34(2)3/h4-7,10-12,16,18,31,37H,8-9,13-15H2,1-3H3/t16-/m1/s1.

What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 521.04 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 174097542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).