(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C13H17F2N5O — CID 143753883

IUPAC(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCc1nn(CC(F)F)cc1-c1ccnc(NC[C@H](C)O)n1
InChIInChI=1S/C13H17F2N5O/c1-8(21)5-17-13-16-4-3-11(18-13)10-6-20(7-12(14)15)19-9(10)2/h3-4,6,8,12,21H,5,7H2,1-2H3,(H,16,17,18)/t8-/m0/s1
InChIKeyFKJRKXPHYCWGCY-QMMMGPOBSA-N
MW297.31 g/mol
LogP1.71
Rot. Bonds6

About (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 143753883) has the molecular formula C13H17F2N5O and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID143753883
Molecular FormulaC13H17F2N5O
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCc1nn(CC(F)F)cc1-c1ccnc(NC[C@H](C)O)n1
InChIInChI=1S/C13H17F2N5O/c1-8(21)5-17-13-16-4-3-11(18-13)10-6-20(7-12(14)15)19-9(10)2/h3-4,6,8,12,21H,5,7H2,1-2H3,(H,16,17,18)/t8-/m0/s1
InChIKeyFKJRKXPHYCWGCY-QMMMGPOBSA-N
XLogP1.71
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 143753883) is (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is Cc1nn(CC(F)F)cc1-c1ccnc(NC[C@H](C)O)n1.
What is the InChIKey of (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is FKJRKXPHYCWGCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F2N5O/c1-8(21)5-17-13-16-4-3-11(18-13)10-6-20(7-12(14)15)19-9(10)2/h3-4,6,8,12,21H,5,7H2,1-2H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 297.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 143753883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).