4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C26H41N7O — CID 118439830

IUPAC4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3C[C@H](C)NC[C@H]3C)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H41N7O/c1-4-5-12-27-26-30-15-23(25(32-26)31-21-7-9-22(34)10-8-21)24-11-6-20(14-29-24)17-33-16-18(2)28-13-19(33)3/h6,11,14-15,18-19,21-22,28,34H,4-5,7-10,12-13,16-17H2,1-3H3,(H2,27,30,31,32)/t18-,19+,21?,22?/m0/s1
InChIKeyZOHLAZXVTPODGE-LAXGTINGSA-N
MW467.66 g/mol
LogP3.65
Rot. Bonds9

About 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439830) has the molecular formula C26H41N7O and a molecular weight of 467.66 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439830
Molecular FormulaC26H41N7O
Molecular Weight467.66 g/mol
Exact Mass467.34
IUPAC Name4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3C[C@H](C)NC[C@H]3C)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H41N7O/c1-4-5-12-27-26-30-15-23(25(32-26)31-21-7-9-22(34)10-8-21)24-11-6-20(14-29-24)17-33-16-18(2)28-13-19(33)3/h6,11,14-15,18-19,21-22,28,34H,4-5,7-10,12-13,16-17H2,1-3H3,(H2,27,30,31,32)/t18-,19+,21?,22?/m0/s1
InChIKeyZOHLAZXVTPODGE-LAXGTINGSA-N
XLogP3.65
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439830) is 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN3C[C@H](C)NC[C@H]3C)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ZOHLAZXVTPODGE-LAXGTINGSA-N. The full InChI is InChI=1S/C26H41N7O/c1-4-5-12-27-26-30-15-23(25(32-26)31-21-7-9-22(34)10-8-21)24-11-6-20(14-29-24)17-33-16-18(2)28-13-19(33)3/h6,11,14-15,18-19,21-22,28,34H,4-5,7-10,12-13,16-17H2,1-3H3,(H2,27,30,31,32)/t18-,19+,21?,22?/m0/s1.
What are the key properties of 4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 467.66 g/mol, XLogP of 3.65, 9 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-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).