5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C21H25F3N6O4S — CID 68534075

IUPAC5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCC(C)S(=O)(=O)N1CCOC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C1
InChIInChI=1S/C21H25F3N6O4S/c1-12(2)35(32,33)30-5-6-34-15(11-30)9-25-19-16(21(22,23)24)10-26-20(29-19)27-14-3-4-17-13(7-14)8-18(31)28-17/h3-4,7,10,12,15H,5-6,8-9,11H2,1-2H3,(H,28,31)(H2,25,26,27,29)
InChIKeyZMOIBCQUBAGROW-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.58
Rot. Bonds7

About 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 68534075) has the molecular formula C21H25F3N6O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID68534075
Molecular FormulaC21H25F3N6O4S
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCC(C)S(=O)(=O)N1CCOC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C1
InChIInChI=1S/C21H25F3N6O4S/c1-12(2)35(32,33)30-5-6-34-15(11-30)9-25-19-16(21(22,23)24)10-26-20(29-19)27-14-3-4-17-13(7-14)8-18(31)28-17/h3-4,7,10,12,15H,5-6,8-9,11H2,1-2H3,(H,28,31)(H2,25,26,27,29)
InChIKeyZMOIBCQUBAGROW-UHFFFAOYSA-N
XLogP2.58
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[(4-methylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10413120
5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
CID 161242905
N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide
CID 69342854
N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
CID 172818265
2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 11697374
5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10391756
1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
CID 141256901
6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 69346217
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
5-[[4-(oxolan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68532176
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 68534075) is 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is CC(C)S(=O)(=O)N1CCOC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C1.
What is the InChIKey of 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is ZMOIBCQUBAGROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4S/c1-12(2)35(32,33)30-5-6-34-15(11-30)9-25-19-16(21(22,23)24)10-26-20(29-19)27-14-3-4-17-13(7-14)8-18(31)28-17/h3-4,7,10,12,15H,5-6,8-9,11H2,1-2H3,(H,28,31)(H2,25,26,27,29).
What are the key properties of 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 514.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 68534075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).