4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C26H40N6O — CID 72792907

IUPAC4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H40N6O/c1-2-3-15-27-26-30-18-23(25(32-26)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-28-20-7-5-4-6-8-20/h9,14,17-18,20-22,28,33H,2-8,10-13,15-16H2,1H3,(H2,27,30,31,32)
InChIKeyWERQRDFKILOXSK-UHFFFAOYSA-N
MW452.65 g/mol
LogP4.89
Rot. Bonds10

About 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72792907) has the molecular formula C26H40N6O and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72792907
Molecular FormulaC26H40N6O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Name4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H40N6O/c1-2-3-15-27-26-30-18-23(25(32-26)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-28-20-7-5-4-6-8-20/h9,14,17-18,20-22,28,33H,2-8,10-13,15-16H2,1H3,(H2,27,30,31,32)
InChIKeyWERQRDFKILOXSK-UHFFFAOYSA-N
XLogP4.89
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72792907) is 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is WERQRDFKILOXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O/c1-2-3-15-27-26-30-18-23(25(32-26)31-21-10-12-22(33)13-11-21)24-14-9-19(17-29-24)16-28-20-7-5-4-6-8-20/h9,14,17-18,20-22,28,33H,2-8,10-13,15-16H2,1H3,(H2,27,30,31,32).
What are the key properties of 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 452.65 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72792907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).