trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol

C20H21N5O — CID 69183255

IUPACtrans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1cc(-c2cccnc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H21N5O/c26-18-9-2-1-7-15(18)23-19-12-17(14-6-5-10-21-13-14)24-20(25-19)16-8-3-4-11-22-16/h3-6,8,10-13,15,18,26H,1-2,7,9H2,(H,23,24,25)/t15-,18-/m0/s1
InChIKeyHTOZKIWXAPEBIS-YJBOKZPZSA-N
MW347.42 g/mol
LogP3.32
Rot. Bonds4

About trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 69183255) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID69183255
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Nametrans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1cc(-c2cccnc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H21N5O/c26-18-9-2-1-7-15(18)23-19-12-17(14-6-5-10-21-13-14)24-20(25-19)16-8-3-4-11-22-16/h3-6,8,10-13,15,18,26H,1-2,7,9H2,(H,23,24,25)/t15-,18-/m0/s1
InChIKeyHTOZKIWXAPEBIS-YJBOKZPZSA-N
XLogP3.32
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol (CID 69183255) is trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Nc1cc(-c2cccnc2)nc(-c2ccccn2)n1.
What is the InChIKey of trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is HTOZKIWXAPEBIS-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H21N5O/c26-18-9-2-1-7-15(18)23-19-12-17(14-6-5-10-21-13-14)24-20(25-19)16-8-3-4-11-22-16/h3-6,8,10-13,15,18,26H,1-2,7,9H2,(H,23,24,25)/t15-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 347.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 69183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).