3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile

C24H25F3N6O2 — CID 85472562

IUPAC3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C24H25F3N6O2/c1-29-14-18(34)15-35-19-6-3-5-16(11-19)23-31-20(12-22(32-23)33(2)10-4-9-28)17-7-8-21(30-13-17)24(25,26)27/h3,5-8,11-13,18,29,34H,4,10,14-15H2,1-2H3
InChIKeyOSIPLYQRFFACHA-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.53
Rot. Bonds10

About 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85472562) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85472562
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C24H25F3N6O2/c1-29-14-18(34)15-35-19-6-3-5-16(11-19)23-31-20(12-22(32-23)33(2)10-4-9-28)17-7-8-21(30-13-17)24(25,26)27/h3,5-8,11-13,18,29,34H,4,10,14-15H2,1-2H3
InChIKeyOSIPLYQRFFACHA-UHFFFAOYSA-N
XLogP3.53
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile (CID 85472562) is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is OSIPLYQRFFACHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-29-14-18(34)15-35-19-6-3-5-16(11-19)23-31-20(12-22(32-23)33(2)10-4-9-28)17-7-8-21(30-13-17)24(25,26)27/h3,5-8,11-13,18,29,34H,4,10,14-15H2,1-2H3.
What are the key properties of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 486.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85472562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).