1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol

C28H34F2N6O3S — CID 68586128

IUPAC1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
SMILESCc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5C)CC4)cc3)ncc2F)ccc1F
InChIInChI=1S/C28H34F2N6O3S/c1-19-16-22(7-10-24(19)29)32-26-25(30)17-31-27(34-26)33-21-5-8-23(9-6-21)40(38,39)36-14-11-28(37,12-15-36)18-35-13-3-4-20(35)2/h5-10,16-17,20,37H,3-4,11-15,18H2,1-2H3,(H2,31,32,33,34)
InChIKeyMNYIOOSNTKBPRL-UHFFFAOYSA-N
MW572.68 g/mol
LogP4.55
Rot. Bonds8

About 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol

1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (PubChem CID 68586128) has the molecular formula C28H34F2N6O3S and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
PubChem CID68586128
Molecular FormulaC28H34F2N6O3S
Molecular Weight572.68 g/mol
Exact Mass572.24
IUPAC Name1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
SMILESCc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5C)CC4)cc3)ncc2F)ccc1F
InChIInChI=1S/C28H34F2N6O3S/c1-19-16-22(7-10-24(19)29)32-26-25(30)17-31-27(34-26)33-21-5-8-23(9-6-21)40(38,39)36-14-11-28(37,12-15-36)18-35-13-3-4-20(35)2/h5-10,16-17,20,37H,3-4,11-15,18H2,1-2H3,(H2,31,32,33,34)
InChIKeyMNYIOOSNTKBPRL-UHFFFAOYSA-N
XLogP4.55
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (CID 68586128) is 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is Cc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5C)CC4)cc3)ncc2F)ccc1F.
What is the InChIKey of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
The InChIKey is MNYIOOSNTKBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3S/c1-19-16-22(7-10-24(19)29)32-26-25(30)17-31-27(34-26)33-21-5-8-23(9-6-21)40(38,39)36-14-11-28(37,12-15-36)18-35-13-3-4-20(35)2/h5-10,16-17,20,37H,3-4,11-15,18H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?
1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol has a molecular weight of 572.68 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 68586128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).