2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol

C20H26F3N5O — CID 91333442

IUPAC2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C20H26F3N5O/c1-12-10-17(26-19-25-11-16(18(24)27-19)20(21,22)23)13(2)9-15(12)14-3-5-28(6-4-14)7-8-29/h9-11,14,29H,3-8H2,1-2H3,(H3,24,25,26,27)
InChIKeyKKDZFSMQVSXEQX-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol

2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol (PubChem CID 91333442) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol
PubChem CID91333442
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C20H26F3N5O/c1-12-10-17(26-19-25-11-16(18(24)27-19)20(21,22)23)13(2)9-15(12)14-3-5-28(6-4-14)7-8-29/h9-11,14,29H,3-8H2,1-2H3,(H3,24,25,26,27)
InChIKeyKKDZFSMQVSXEQX-UHFFFAOYSA-N
XLogP3.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol (CID 91333442) is 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol is Cc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(N)n1.
What is the InChIKey of 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol?
The InChIKey is KKDZFSMQVSXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-12-10-17(26-19-25-11-16(18(24)27-19)20(21,22)23)13(2)9-15(12)14-3-5-28(6-4-14)7-8-29/h9-11,14,29H,3-8H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol?
2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol has a molecular weight of 409.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 91333442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).