6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline

C28H28ClFN8O — CID 131973568

About 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline

6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline (PubChem CID 131973568) has the molecular formula C28H28ClFN8O and a molecular weight of 547.04 g/mol. Its IUPAC name is 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
• PubChem CID: 131973568
• Molecular Formula: C28H28ClFN8O
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.21
• IUPAC Name: 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
• SMILES: Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3C[C@H](C)NC[C@H]3C)nc(OCCc3ncccn3)nc2c1F
• InChI: InChI=1S/C28H28ClFN8O/c1-15-5-6-18-13-34-37-25(18)22(15)23-20(29)11-19-26(24(23)30)35-28(39-10-7-21-31-8-4-9-32-21)36-27(19)38-14-16(2)33-12-17(38)3/h4-6,8-9,11,13,16-17,33H,7,10,12,14H2,1-3H3,(H,34,37)/t16-,17+/m0/s1
• InChIKey: RUUQUOOMDYDYTD-DLBZAZTESA-N
• XLogP: 4.87
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?

The IUPAC name of 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline (CID 131973568) is 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline.

What is the SMILES notation for 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?

The canonical SMILES for 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline is Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3C[C@H](C)NC[C@H]3C)nc(OCCc3ncccn3)nc2c1F.

What is the InChIKey of 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?

The InChIKey is RUUQUOOMDYDYTD-DLBZAZTESA-N. The full InChI is InChI=1S/C28H28ClFN8O/c1-15-5-6-18-13-34-37-25(18)22(15)23-20(29)11-19-26(24(23)30)35-28(39-10-7-21-31-8-4-9-32-21)36-27(19)38-14-16(2)33-12-17(38)3/h4-6,8-9,11,13,16-17,33H,7,10,12,14H2,1-3H3,(H,34,37)/t16-,17+/m0/s1.

What are the key properties of 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?

6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline has a molecular weight of 547.04 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline is sourced from PubChem (CID 131973568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).