[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C21H26F3N5O2 — CID 133297397

IUPAC[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)ncn1
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)18-10-16(28-6-8-31-9-7-28)4-3-15(18)12-25-19-11-20(27-14-26-19)29-5-1-2-17(29)13-30/h3-4,10-11,14,17,30H,1-2,5-9,12-13H2,(H,25,26,27)
InChIKeyKNDBTBVTGYEQLT-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.91
Rot. Bonds6

About [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133297397) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133297397
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)ncn1
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)18-10-16(28-6-8-31-9-7-28)4-3-15(18)12-25-19-11-20(27-14-26-19)29-5-1-2-17(29)13-30/h3-4,10-11,14,17,30H,1-2,5-9,12-13H2,(H,25,26,27)
InChIKeyKNDBTBVTGYEQLT-UHFFFAOYSA-N
XLogP2.91
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133297397) is [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1cc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)ncn1.
What is the InChIKey of [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KNDBTBVTGYEQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c22-21(23,24)18-10-16(28-6-8-31-9-7-28)4-3-15(18)12-25-19-11-20(27-14-26-19)29-5-1-2-17(29)13-30/h3-4,10-11,14,17,30H,1-2,5-9,12-13H2,(H,25,26,27).
What are the key properties of [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 437.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133297397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).