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

C23H34N6O — CID 72792908

IUPAC4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H34N6O/c1-2-3-12-24-23-27-15-20(22(29-23)28-18-7-9-19(30)10-8-18)21-11-4-16(14-26-21)13-25-17-5-6-17/h4,11,14-15,17-19,25,30H,2-3,5-10,12-13H2,1H3,(H2,24,27,28,29)
InChIKeyPWOIRDUWFWWFMT-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.72
Rot. Bonds10

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

4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72792908) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72792908
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H34N6O/c1-2-3-12-24-23-27-15-20(22(29-23)28-18-7-9-19(30)10-8-18)21-11-4-16(14-26-21)13-25-17-5-6-17/h4,11,14-15,17-19,25,30H,2-3,5-10,12-13H2,1H3,(H2,24,27,28,29)
InChIKeyPWOIRDUWFWWFMT-UHFFFAOYSA-N
XLogP3.72
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.72
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-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72792908) is 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is PWOIRDUWFWWFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-2-3-12-24-23-27-15-20(22(29-23)28-18-7-9-19(30)10-8-18)21-11-4-16(14-26-21)13-25-17-5-6-17/h4,11,14-15,17-19,25,30H,2-3,5-10,12-13H2,1H3,(H2,24,27,28,29).
What are the key properties of 4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 410.57 g/mol, XLogP of 3.72, 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-[(cyclopropylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72792908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).