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

C23H34N6O4S — CID 72792564

IUPAC4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H34N6O4S/c1-2-3-10-24-23-26-16-20(22(28-23)27-17-4-6-18(30)7-5-17)21-9-8-19(15-25-21)34(31,32)29-11-13-33-14-12-29/h8-9,15-18,30H,2-7,10-14H2,1H3,(H2,24,26,27,28)
InChIKeyXEHHSTXCXVSYIR-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.49
Rot. Bonds9

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

4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72792564) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72792564
Molecular FormulaC23H34N6O4S
Molecular Weight490.63 g/mol
Exact Mass490.24
IUPAC Name4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H34N6O4S/c1-2-3-10-24-23-26-16-20(22(28-23)27-17-4-6-18(30)7-5-17)21-9-8-19(15-25-21)34(31,32)29-11-13-33-14-12-29/h8-9,15-18,30H,2-7,10-14H2,1H3,(H2,24,26,27,28)
InChIKeyXEHHSTXCXVSYIR-UHFFFAOYSA-N
XLogP2.49
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72792564) is 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is XEHHSTXCXVSYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-2-3-10-24-23-26-16-20(22(28-23)27-17-4-6-18(30)7-5-17)21-9-8-19(15-25-21)34(31,32)29-11-13-33-14-12-29/h8-9,15-18,30H,2-7,10-14H2,1H3,(H2,24,26,27,28).
What are the key properties of 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 490.63 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72792564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).