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

C24H37N7O — CID 72793606

IUPAC4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H37N7O/c1-3-4-11-25-24-27-17-21(23(29-24)28-18-5-8-20(32)9-6-18)22-10-7-19(16-26-22)31-14-12-30(2)13-15-31/h7,10,16-18,20,32H,3-6,8-9,11-15H2,1-2H3,(H2,25,27,28,29)
InChIKeyYVAPXKWBCBCTDS-UHFFFAOYSA-N
MW439.61 g/mol
LogP3.22
Rot. Bonds8

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

4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72793606) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72793606
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC Name4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H37N7O/c1-3-4-11-25-24-27-17-21(23(29-24)28-18-5-8-20(32)9-6-18)22-10-7-19(16-26-22)31-14-12-30(2)13-15-31/h7,10,16-18,20,32H,3-6,8-9,11-15H2,1-2H3,(H2,25,27,28,29)
InChIKeyYVAPXKWBCBCTDS-UHFFFAOYSA-N
XLogP3.22
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72793606) is 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is YVAPXKWBCBCTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O/c1-3-4-11-25-24-27-17-21(23(29-24)28-18-5-8-20(32)9-6-18)22-10-7-19(16-26-22)31-14-12-30(2)13-15-31/h7,10,16-18,20,32H,3-6,8-9,11-15H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 439.61 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72793606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).