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

C24H31ClFN5O — CID 58324943

IUPAC2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol
SMILESOCCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C24H31ClFN5O/c25-19-4-2-1-3-16(19)12-28-23-29-13-20(26)22(31-23)30-14-24-9-15-7-17(10-24)21(27-5-6-32)18(8-15)11-24/h1-4,13,15,17-18,21,27,32H,5-12,14H2,(H2,28,29,30,31)/t15?,17-,18+,21?,24?
InChIKeyJFLWCNZMTSTPOZ-SLNOZAHNSA-N
MW460.00 g/mol
LogP4.07
Rot. Bonds9

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

2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol (PubChem CID 58324943) has the molecular formula C24H31ClFN5O and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol
PubChem CID58324943
Molecular FormulaC24H31ClFN5O
Molecular Weight460.00 g/mol
Exact Mass459.22
IUPAC Name2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol
SMILESOCCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C24H31ClFN5O/c25-19-4-2-1-3-16(19)12-28-23-29-13-20(26)22(31-23)30-14-24-9-15-7-17(10-24)21(27-5-6-32)18(8-15)11-24/h1-4,13,15,17-18,21,27,32H,5-12,14H2,(H2,28,29,30,31)/t15?,17-,18+,21?,24?
InChIKeyJFLWCNZMTSTPOZ-SLNOZAHNSA-N
XLogP4.07
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol?
The IUPAC name of 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol (CID 58324943) is 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol.
What is the SMILES notation for 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol?
The canonical SMILES for 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol is OCCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2.
What is the InChIKey of 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol?
The InChIKey is JFLWCNZMTSTPOZ-SLNOZAHNSA-N. The full InChI is InChI=1S/C24H31ClFN5O/c25-19-4-2-1-3-16(19)12-28-23-29-13-20(26)22(31-23)30-14-24-9-15-7-17(10-24)21(27-5-6-32)18(8-15)11-24/h1-4,13,15,17-18,21,27,32H,5-12,14H2,(H2,28,29,30,31)/t15?,17-,18+,21?,24?.
What are the key properties of 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol?
2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol has a molecular weight of 460.00 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol is sourced from PubChem (CID 58324943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).