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

C20H30N6O — CID 129131936

IUPAC4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H30N6O/c1-2-3-10-22-20-24-13-17(18-9-4-14(11-21)12-23-18)19(26-20)25-15-5-7-16(27)8-6-15/h4,9,12-13,15-16,27H,2-3,5-8,10-11,21H2,1H3,(H2,22,24,25,26)
InChIKeyAHBICORWJQQGRI-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.92
Rot. Bonds8

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

4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 129131936) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID129131936
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H30N6O/c1-2-3-10-22-20-24-13-17(18-9-4-14(11-21)12-23-18)19(26-20)25-15-5-7-16(27)8-6-15/h4,9,12-13,15-16,27H,2-3,5-8,10-11,21H2,1H3,(H2,22,24,25,26)
InChIKeyAHBICORWJQQGRI-UHFFFAOYSA-N
XLogP2.92
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.92
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-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 129131936) is 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is AHBICORWJQQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-2-3-10-22-20-24-13-17(18-9-4-14(11-21)12-23-18)19(26-20)25-15-5-7-16(27)8-6-15/h4,9,12-13,15-16,27H,2-3,5-8,10-11,21H2,1H3,(H2,22,24,25,26).
What are the key properties of 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 370.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 129131936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).