N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

C27H29F3N6O3S — CID 170352910

IUPACN-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(CC(C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)c2)on1
InChIInChI=1S/C27H29F3N6O3S/c1-17-7-8-20(23-13-18(2)34-39-23)14-24(17)40(37,38)36-11-9-35(10-12-36)15-19(3)33-26-21-5-4-6-22(27(28,29)30)25(21)31-16-32-26/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,31,32,33)
InChIKeyJIFAQUDENAAHGD-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.73
Rot. Bonds7

About N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 170352910) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID170352910
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC NameN-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(CC(C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)c2)on1
InChIInChI=1S/C27H29F3N6O3S/c1-17-7-8-20(23-13-18(2)34-39-23)14-24(17)40(37,38)36-11-9-35(10-12-36)15-19(3)33-26-21-5-4-6-22(27(28,29)30)25(21)31-16-32-26/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,31,32,33)
InChIKeyJIFAQUDENAAHGD-UHFFFAOYSA-N
XLogP4.73
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (CID 170352910) is N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(CC(C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)c2)on1.
What is the InChIKey of N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is JIFAQUDENAAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c1-17-7-8-20(23-13-18(2)34-39-23)14-24(17)40(37,38)36-11-9-35(10-12-36)15-19(3)33-26-21-5-4-6-22(27(28,29)30)25(21)31-16-32-26/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,31,32,33).
What are the key properties of N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 574.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 170352910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).