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

C23H35N5O2 — CID 118439795

IUPAC4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(COC(C)C)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H35N5O2/c1-4-5-12-24-23-26-14-20(21-11-6-17(13-25-21)15-30-16(2)3)22(28-23)27-18-7-9-19(29)10-8-18/h6,11,13-14,16,18-19,29H,4-5,7-10,12,15H2,1-3H3,(H2,24,26,27,28)
InChIKeyBKANXYVDKHTWQK-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.39
Rot. Bonds10

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

4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439795) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439795
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(COC(C)C)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H35N5O2/c1-4-5-12-24-23-26-14-20(21-11-6-17(13-25-21)15-30-16(2)3)22(28-23)27-18-7-9-19(29)10-8-18/h6,11,13-14,16,18-19,29H,4-5,7-10,12,15H2,1-3H3,(H2,24,26,27,28)
InChIKeyBKANXYVDKHTWQK-UHFFFAOYSA-N
XLogP4.39
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.39
H-Bond Donors ≤ 53
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-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439795) is 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(COC(C)C)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is BKANXYVDKHTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-4-5-12-24-23-26-14-20(21-11-6-17(13-25-21)15-30-16(2)3)22(28-23)27-18-7-9-19(29)10-8-18/h6,11,13-14,16,18-19,29H,4-5,7-10,12,15H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 413.57 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).