1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C27H31F3N6O6S — CID 16750539

IUPAC1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc2nc(N[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3O)nc(N[C@@H]3CCN(S(C)(=O)=O)C3)c2c1
InChIInChI=1S/C27H31F3N6O6S/c1-41-19-7-8-21-20(12-19)25(31-17-9-10-36(13-17)43(2,39)40)34-26(32-21)33-22-14-35(15-23(22)37)24(38)11-16-3-5-18(6-4-16)42-27(28,29)30/h3-8,12,17,22-23,37H,9-11,13-15H2,1-2H3,(H2,31,32,33,34)/t17-,22-,23-/m1/s1
InChIKeyUWXOHSKEIGVSDZ-NLSFWIRASA-N
MW624.64 g/mol
LogP2.21
Rot. Bonds9

About 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 16750539) has the molecular formula C27H31F3N6O6S and a molecular weight of 624.64 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID16750539
Molecular FormulaC27H31F3N6O6S
Molecular Weight624.64 g/mol
Exact Mass624.20
IUPAC Name1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc2nc(N[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3O)nc(N[C@@H]3CCN(S(C)(=O)=O)C3)c2c1
InChIInChI=1S/C27H31F3N6O6S/c1-41-19-7-8-21-20(12-19)25(31-17-9-10-36(13-17)43(2,39)40)34-26(32-21)33-22-14-35(15-23(22)37)24(38)11-16-3-5-18(6-4-16)42-27(28,29)30/h3-8,12,17,22-23,37H,9-11,13-15H2,1-2H3,(H2,31,32,33,34)/t17-,22-,23-/m1/s1
InChIKeyUWXOHSKEIGVSDZ-NLSFWIRASA-N
XLogP2.21
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.64
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 16750539) is 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is COc1ccc2nc(N[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3O)nc(N[C@@H]3CCN(S(C)(=O)=O)C3)c2c1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is UWXOHSKEIGVSDZ-NLSFWIRASA-N. The full InChI is InChI=1S/C27H31F3N6O6S/c1-41-19-7-8-21-20(12-19)25(31-17-9-10-36(13-17)43(2,39)40)34-26(32-21)33-22-14-35(15-23(22)37)24(38)11-16-3-5-18(6-4-16)42-27(28,29)30/h3-8,12,17,22-23,37H,9-11,13-15H2,1-2H3,(H2,31,32,33,34)/t17-,22-,23-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 624.64 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 16750539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).