4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C21H26N6O — CID 118720736

IUPAC4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1
InChIInChI=1S/C21H26N6O/c1-14-11-20(27-26-14)24-19-13-17(12-15-5-3-2-4-6-15)23-21(25-19)22-16-7-9-18(28)10-8-16/h2-6,11,13,16,18,28H,7-10,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyJBGAIEHNULKNEX-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.56
Rot. Bonds6

About 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 118720736) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID118720736
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1
InChIInChI=1S/C21H26N6O/c1-14-11-20(27-26-14)24-19-13-17(12-15-5-3-2-4-6-15)23-21(25-19)22-16-7-9-18(28)10-8-16/h2-6,11,13,16,18,28H,7-10,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyJBGAIEHNULKNEX-UHFFFAOYSA-N
XLogP3.56
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 118720736) is 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1.
What is the InChIKey of 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is JBGAIEHNULKNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-11-20(27-26-14)24-19-13-17(12-15-5-3-2-4-6-15)23-21(25-19)22-16-7-9-18(28)10-8-16/h2-6,11,13,16,18,28H,7-10,12H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 378.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118720736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).