(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one

C25H29FN4O3 — CID 135453120

IUPAC(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C25H29FN4O3/c1-15(2)13-21(32)25(33)30-11-9-29(10-12-30)24-17-8-7-16(3)14-19(17)27-23(28-24)22-18(26)5-4-6-20(22)31/h4-8,14-15,21,31-32H,9-13H2,1-3H3/t21-/m1/s1
InChIKeyKHZNMVLISKQKEJ-OAQYLSRUSA-N
MW452.53 g/mol
LogP3.51
Rot. Bonds5

About (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one

(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one (PubChem CID 135453120) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
PubChem CID135453120
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C25H29FN4O3/c1-15(2)13-21(32)25(33)30-11-9-29(10-12-30)24-17-8-7-16(3)14-19(17)27-23(28-24)22-18(26)5-4-6-20(22)31/h4-8,14-15,21,31-32H,9-13H2,1-3H3/t21-/m1/s1
InChIKeyKHZNMVLISKQKEJ-OAQYLSRUSA-N
XLogP3.51
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The IUPAC name of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one (CID 135453120) is (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one is Cc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1.
What is the InChIKey of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The InChIKey is KHZNMVLISKQKEJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15(2)13-21(32)25(33)30-11-9-29(10-12-30)24-17-8-7-16(3)14-19(17)27-23(28-24)22-18(26)5-4-6-20(22)31/h4-8,14-15,21,31-32H,9-13H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one has a molecular weight of 452.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 135453120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).