2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol

C31H43ClFN5O2 — CID 58324854

IUPAC2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol
SMILESOCCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C31H43ClFN5O2/c32-26-4-2-1-3-22(26)17-35-30-36-18-27(33)29(38-30)37-19-31-13-21-11-23(14-31)28(24(12-21)15-31)34-16-20-5-7-25(8-6-20)40-10-9-39/h1-4,18,20-21,23-25,28,34,39H,5-17,19H2,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyCLXIQFYPYQFIAP-RIAYCSJWSA-N
MW572.17 g/mol
LogP5.65
Rot. Bonds12

About 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol

2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol (PubChem CID 58324854) has the molecular formula C31H43ClFN5O2 and a molecular weight of 572.17 g/mol. Its IUPAC name is 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol
PubChem CID58324854
Molecular FormulaC31H43ClFN5O2
Molecular Weight572.17 g/mol
Exact Mass571.31
IUPAC Name2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol
SMILESOCCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C31H43ClFN5O2/c32-26-4-2-1-3-22(26)17-35-30-36-18-27(33)29(38-30)37-19-31-13-21-11-23(14-31)28(24(12-21)15-31)34-16-20-5-7-25(8-6-20)40-10-9-39/h1-4,18,20-21,23-25,28,34,39H,5-17,19H2,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyCLXIQFYPYQFIAP-RIAYCSJWSA-N
XLogP5.65
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol?
The IUPAC name of 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol (CID 58324854) is 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol.
What is the SMILES notation for 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol?
The canonical SMILES for 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol is OCCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1.
What is the InChIKey of 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol?
The InChIKey is CLXIQFYPYQFIAP-RIAYCSJWSA-N. The full InChI is InChI=1S/C31H43ClFN5O2/c32-26-4-2-1-3-22(26)17-35-30-36-18-27(33)29(38-30)37-19-31-13-21-11-23(14-31)28(24(12-21)15-31)34-16-20-5-7-25(8-6-20)40-10-9-39/h1-4,18,20-21,23-25,28,34,39H,5-17,19H2,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?.
What are the key properties of 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol?
2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol has a molecular weight of 572.17 g/mol, XLogP of 5.65, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexyl]oxyethanol is sourced from PubChem (CID 58324854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).