(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol

C27H32FN7O — CID 146245641

IUPAC(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC[C@H]4CCC[C@H](F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C27H32FN7O/c1-34-16-21(13-31-34)19-7-3-8-20(12-19)26-30-15-23(22-14-32-35(2)17-22)27(33-26)29-11-5-9-18-6-4-10-24(28)25(18)36/h3,7-8,12-18,24-25,36H,4-6,9-11H2,1-2H3,(H,29,30,33)/t18-,24+,25+/m1/s1
InChIKeyTXCFTLZDSOCTRI-YWWLGCSWSA-N
MW489.60 g/mol
LogP4.64
Rot. Bonds8

About (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol

(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol (PubChem CID 146245641) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol
PubChem CID146245641
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC[C@H]4CCC[C@H](F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C27H32FN7O/c1-34-16-21(13-31-34)19-7-3-8-20(12-19)26-30-15-23(22-14-32-35(2)17-22)27(33-26)29-11-5-9-18-6-4-10-24(28)25(18)36/h3,7-8,12-18,24-25,36H,4-6,9-11H2,1-2H3,(H,29,30,33)/t18-,24+,25+/m1/s1
InChIKeyTXCFTLZDSOCTRI-YWWLGCSWSA-N
XLogP4.64
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol (CID 146245641) is (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC[C@H]4CCC[C@H](F)[C@H]4O)n3)c2)cn1.
What is the InChIKey of (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol?
The InChIKey is TXCFTLZDSOCTRI-YWWLGCSWSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-34-16-21(13-31-34)19-7-3-8-20(12-19)26-30-15-23(22-14-32-35(2)17-22)27(33-26)29-11-5-9-18-6-4-10-24(28)25(18)36/h3,7-8,12-18,24-25,36H,4-6,9-11H2,1-2H3,(H,29,30,33)/t18-,24+,25+/m1/s1.
What are the key properties of (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol?
(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol has a molecular weight of 489.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 146245641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).