4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C25H39N7O — CID 118439796

IUPAC4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CCN[C@@H](C)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H39N7O/c1-3-4-11-27-25-29-15-22(24(31-25)30-20-6-8-21(33)9-7-20)23-10-5-19(14-28-23)17-32-13-12-26-18(2)16-32/h5,10,14-15,18,20-21,26,33H,3-4,6-9,11-13,16-17H2,1-2H3,(H2,27,29,30,31)/t18-,20?,21?/m0/s1
InChIKeyAOILZWVIBHVMLR-PELRDEGISA-N
MW453.64 g/mol
LogP3.26
Rot. Bonds9

About 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439796) has the molecular formula C25H39N7O and a molecular weight of 453.64 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439796
Molecular FormulaC25H39N7O
Molecular Weight453.64 g/mol
Exact Mass453.32
IUPAC Name4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CCN[C@@H](C)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H39N7O/c1-3-4-11-27-25-29-15-22(24(31-25)30-20-6-8-21(33)9-7-20)23-10-5-19(14-28-23)17-32-13-12-26-18(2)16-32/h5,10,14-15,18,20-21,26,33H,3-4,6-9,11-13,16-17H2,1-2H3,(H2,27,29,30,31)/t18-,20?,21?/m0/s1
InChIKeyAOILZWVIBHVMLR-PELRDEGISA-N
XLogP3.26
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 53.26
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-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439796) is 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN3CCN[C@@H](C)C3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is AOILZWVIBHVMLR-PELRDEGISA-N. The full InChI is InChI=1S/C25H39N7O/c1-3-4-11-27-25-29-15-22(24(31-25)30-20-6-8-21(33)9-7-20)23-10-5-19(14-28-23)17-32-13-12-26-18(2)16-32/h5,10,14-15,18,20-21,26,33H,3-4,6-9,11-13,16-17H2,1-2H3,(H2,27,29,30,31)/t18-,20?,21?/m0/s1.
What are the key properties of 4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 453.64 g/mol, XLogP of 3.26, 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-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).