1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C17H17ClF2N6O — CID 90022775

IUPAC1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)cn1
InChIInChI=1S/C17H17ClF2N6O/c1-10(27)8-26-9-12(6-23-26)24-17-22-7-13(18)16(25-17)21-5-11-3-2-4-14(19)15(11)20/h2-4,6-7,9-10,27H,5,8H2,1H3,(H2,21,22,24,25)
InChIKeyKWUPGAPILUCMLF-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.34
Rot. Bonds7

About 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 90022775) has the molecular formula C17H17ClF2N6O and a molecular weight of 394.81 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
PubChem CID90022775
Molecular FormulaC17H17ClF2N6O
Molecular Weight394.81 g/mol
Exact Mass394.11
IUPAC Name1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)cn1
InChIInChI=1S/C17H17ClF2N6O/c1-10(27)8-26-9-12(6-23-26)24-17-22-7-13(18)16(25-17)21-5-11-3-2-4-14(19)15(11)20/h2-4,6-7,9-10,27H,5,8H2,1H3,(H2,21,22,24,25)
InChIKeyKWUPGAPILUCMLF-UHFFFAOYSA-N
XLogP3.34
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 90022775) is 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)cn1.
What is the InChIKey of 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The InChIKey is KWUPGAPILUCMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O/c1-10(27)8-26-9-12(6-23-26)24-17-22-7-13(18)16(25-17)21-5-11-3-2-4-14(19)15(11)20/h2-4,6-7,9-10,27H,5,8H2,1H3,(H2,21,22,24,25).
What are the key properties of 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 394.81 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 90022775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).