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

C26H35N7O — CID 91971963

IUPAC4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNCc3ccncc3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H35N7O/c1-2-3-12-29-26-31-18-23(25(33-26)32-21-5-7-22(34)8-6-21)24-9-4-20(17-30-24)16-28-15-19-10-13-27-14-11-19/h4,9-11,13-14,17-18,21-22,28,34H,2-3,5-8,12,15-16H2,1H3,(H2,29,31,32,33)
InChIKeyIADRGGYOCXDICI-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.15
Rot. Bonds11

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

4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 91971963) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID91971963
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CNCc3ccncc3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H35N7O/c1-2-3-12-29-26-31-18-23(25(33-26)32-21-5-7-22(34)8-6-21)24-9-4-20(17-30-24)16-28-15-19-10-13-27-14-11-19/h4,9-11,13-14,17-18,21-22,28,34H,2-3,5-8,12,15-16H2,1H3,(H2,29,31,32,33)
InChIKeyIADRGGYOCXDICI-UHFFFAOYSA-N
XLogP4.15
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 91971963) is 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CNCc3ccncc3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is IADRGGYOCXDICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O/c1-2-3-12-29-26-31-18-23(25(33-26)32-21-5-7-22(34)8-6-21)24-9-4-20(17-30-24)16-28-15-19-10-13-27-14-11-19/h4,9-11,13-14,17-18,21-22,28,34H,2-3,5-8,12,15-16H2,1H3,(H2,29,31,32,33).
What are the key properties of 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 461.61 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-[(pyridin-4-ylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 91971963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).