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

C19H28N6O — CID 118439784

IUPAC4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(N)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H28N6O/c1-2-3-10-21-19-23-12-16(17-9-4-13(20)11-22-17)18(25-19)24-14-5-7-15(26)8-6-14/h4,9,11-12,14-15,26H,2-3,5-8,10,20H2,1H3,(H2,21,23,24,25)
InChIKeyNBBXQZAASIMPFD-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.05
Rot. Bonds7

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

4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439784) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439784
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(N)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H28N6O/c1-2-3-10-21-19-23-12-16(17-9-4-13(20)11-22-17)18(25-19)24-14-5-7-15(26)8-6-14/h4,9,11-12,14-15,26H,2-3,5-8,10,20H2,1H3,(H2,21,23,24,25)
InChIKeyNBBXQZAASIMPFD-UHFFFAOYSA-N
XLogP3.05
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.05
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-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439784) is 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(N)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is NBBXQZAASIMPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-2-3-10-21-19-23-12-16(17-9-4-13(20)11-22-17)18(25-19)24-14-5-7-15(26)8-6-14/h4,9,11-12,14-15,26H,2-3,5-8,10,20H2,1H3,(H2,21,23,24,25).
What are the key properties of 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 356.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).