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

C23H30N6O — CID 91800674

IUPAC4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)c1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1
InChIInChI=1S/C23H30N6O/c1-15(2)20-14-22(29-28-20)26-21-13-18(12-16-6-4-3-5-7-16)25-23(27-21)24-17-8-10-19(30)11-9-17/h3-7,13-15,17,19,30H,8-12H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyXJBUFAHVOCEKLG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.37
Rot. Bonds7

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

4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 91800674) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID91800674
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)c1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1
InChIInChI=1S/C23H30N6O/c1-15(2)20-14-22(29-28-20)26-21-13-18(12-16-6-4-3-5-7-16)25-23(27-21)24-17-8-10-19(30)11-9-17/h3-7,13-15,17,19,30H,8-12H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyXJBUFAHVOCEKLG-UHFFFAOYSA-N
XLogP4.37
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.37
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-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 91800674) is 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(NC3CCC(O)CC3)n2)n[nH]1.
What is the InChIKey of 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XJBUFAHVOCEKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-15(2)20-14-22(29-28-20)26-21-13-18(12-16-6-4-3-5-7-16)25-23(27-21)24-17-8-10-19(30)11-9-17/h3-7,13-15,17,19,30H,8-12H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 406.53 g/mol, XLogP of 4.37, 7 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-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 91800674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).