2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol

C24H27F3N6O — CID 53353337

IUPAC2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
SMILESCc1nccc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1
InChIInChI=1S/C24H27F3N6O/c1-15-28-11-8-21(29-15)33-12-9-18(10-13-33)30-22-31-19(14-20(32-22)23(2,3)34)16-4-6-17(7-5-16)24(25,26)27/h4-8,11,14,18,34H,9-10,12-13H2,1-3H3,(H,30,31,32)
InChIKeyCXKVCAATNMFNIW-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.57
Rot. Bonds5

About 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol

2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol (PubChem CID 53353337) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
PubChem CID53353337
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
SMILESCc1nccc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1
InChIInChI=1S/C24H27F3N6O/c1-15-28-11-8-21(29-15)33-12-9-18(10-13-33)30-22-31-19(14-20(32-22)23(2,3)34)16-4-6-17(7-5-16)24(25,26)27/h4-8,11,14,18,34H,9-10,12-13H2,1-3H3,(H,30,31,32)
InChIKeyCXKVCAATNMFNIW-UHFFFAOYSA-N
XLogP4.57
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol (CID 53353337) is 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol is Cc1nccc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1.
What is the InChIKey of 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The InChIKey is CXKVCAATNMFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-15-28-11-8-21(29-15)33-12-9-18(10-13-33)30-22-31-19(14-20(32-22)23(2,3)34)16-4-6-17(7-5-16)24(25,26)27/h4-8,11,14,18,34H,9-10,12-13H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol has a molecular weight of 472.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 53353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).