N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide

C26H31F3N6O3S — CID 143949226

IUPACN-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C26H31F3N6O3S/c1-39(36,37)34-14-21-18-6-16-7-19(21)10-25(8-16,9-18)15-33-23-20(11-30)13-32-24(35-23)31-12-17-4-2-3-5-22(17)38-26(27,28)29/h2-5,13,16,18-19,21,34H,6-10,12,14-15H2,1H3,(H2,31,32,33,35)/t16?,18-,19+,21?,25?
InChIKeyRHSUDSPMVOCBDZ-ARKNBDGESA-N
MW564.63 g/mol
LogP4.26
Rot. Bonds10

About N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide

N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide (PubChem CID 143949226) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
PubChem CID143949226
Molecular FormulaC26H31F3N6O3S
Molecular Weight564.63 g/mol
Exact Mass564.21
IUPAC NameN-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C26H31F3N6O3S/c1-39(36,37)34-14-21-18-6-16-7-19(21)10-25(8-16,9-18)15-33-23-20(11-30)13-32-24(35-23)31-12-17-4-2-3-5-22(17)38-26(27,28)29/h2-5,13,16,18-19,21,34H,6-10,12,14-15H2,1H3,(H2,31,32,33,35)/t16?,18-,19+,21?,25?
InChIKeyRHSUDSPMVOCBDZ-ARKNBDGESA-N
XLogP4.26
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide (CID 143949226) is N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide is CS(=O)(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide?
The InChIKey is RHSUDSPMVOCBDZ-ARKNBDGESA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-39(36,37)34-14-21-18-6-16-7-19(21)10-25(8-16,9-18)15-33-23-20(11-30)13-32-24(35-23)31-12-17-4-2-3-5-22(17)38-26(27,28)29/h2-5,13,16,18-19,21,34H,6-10,12,14-15H2,1H3,(H2,31,32,33,35)/t16?,18-,19+,21?,25?.
What are the key properties of N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide?
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide has a molecular weight of 564.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide is sourced from PubChem (CID 143949226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).