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

C24H26FN7O — CID 121347787

IUPAC(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H](F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H26FN7O/c1-31-13-17(10-27-31)15-5-3-6-16(9-15)23-26-12-19(18-11-28-32(2)14-18)24(30-23)29-21-8-4-7-20(25)22(21)33/h3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t20-,21+,22-/m1/s1
InChIKeyODTWEGAIGUDNQN-BHIFYINESA-N
MW447.52 g/mol
LogP3.61
Rot. Bonds5

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

(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 121347787) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID121347787
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H](F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H26FN7O/c1-31-13-17(10-27-31)15-5-3-6-16(9-15)23-26-12-19(18-11-28-32(2)14-18)24(30-23)29-21-8-4-7-20(25)22(21)33/h3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t20-,21+,22-/m1/s1
InChIKeyODTWEGAIGUDNQN-BHIFYINESA-N
XLogP3.61
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 121347787) is (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H](F)[C@H]4O)n3)c2)cn1.
What is the InChIKey of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ODTWEGAIGUDNQN-BHIFYINESA-N. The full InChI is InChI=1S/C24H26FN7O/c1-31-13-17(10-27-31)15-5-3-6-16(9-15)23-26-12-19(18-11-28-32(2)14-18)24(30-23)29-21-8-4-7-20(25)22(21)33/h3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t20-,21+,22-/m1/s1.
What are the key properties of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 447.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 121347787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).