(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one

C21H20F3N7O — CID 118126854

IUPAC(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N[C@@H]3CCC(=O)NC3)nc2)c1
InChIInChI=1S/C21H20F3N7O/c1-12-6-13(8-16(7-12)30-20-25-5-4-17(31-20)21(22,23)24)14-9-27-19(28-10-14)29-15-2-3-18(32)26-11-15/h4-10,15H,2-3,11H2,1H3,(H,26,32)(H,25,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyBQXNWPWEHNZGRV-OAHLLOKOSA-N
MW443.43 g/mol
LogP3.69
Rot. Bonds5

About (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one

(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one (PubChem CID 118126854) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one
PubChem CID118126854
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N[C@@H]3CCC(=O)NC3)nc2)c1
InChIInChI=1S/C21H20F3N7O/c1-12-6-13(8-16(7-12)30-20-25-5-4-17(31-20)21(22,23)24)14-9-27-19(28-10-14)29-15-2-3-18(32)26-11-15/h4-10,15H,2-3,11H2,1H3,(H,26,32)(H,25,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyBQXNWPWEHNZGRV-OAHLLOKOSA-N
XLogP3.69
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one with MolForge

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Related Compounds

4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one
CID 118092802
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one
CID 118092712
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
CID 118126864
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate
CID 118126888
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 103952529
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 118092890
(5S)-5-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706611
5-[(5-methylpyrimidin-2-yl)amino]piperidin-2-one
CID 63663569
trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol
CID 118209001
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one?
The IUPAC name of (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one (CID 118126854) is (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one.
What is the SMILES notation for (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one?
The canonical SMILES for (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N[C@@H]3CCC(=O)NC3)nc2)c1.
What is the InChIKey of (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one?
The InChIKey is BQXNWPWEHNZGRV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-6-13(8-16(7-12)30-20-25-5-4-17(31-20)21(22,23)24)14-9-27-19(28-10-14)29-15-2-3-18(32)26-11-15/h4-10,15H,2-3,11H2,1H3,(H,26,32)(H,25,30,31)(H,27,28,29)/t15-/m1/s1.
What are the key properties of (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one?
(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one has a molecular weight of 443.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one is sourced from PubChem (CID 118126854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).