N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride

C19H24ClFN8O2S — CID 56603081

IUPACN-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@H](Nc1nc(NCCNS(C)(=O)=O)cc(Nc2cnccn2)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H23FN8O2S.ClH/c1-13(14-3-5-15(20)6-4-14)25-19-27-16(22-9-10-24-31(2,29)30)11-17(28-19)26-18-12-21-7-8-23-18;/h3-8,11-13,24H,9-10H2,1-2H3,(H3,22,23,25,26,27,28);1H/t13-;/m0./s1
InChIKeyILPRWROFDOLXPK-ZOWNYOTGSA-N
MW482.97 g/mol
LogP2.71
Rot. Bonds10

About N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride

N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride (PubChem CID 56603081) has the molecular formula C19H24ClFN8O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
PubChem CID56603081
Molecular FormulaC19H24ClFN8O2S
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC NameN-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@H](Nc1nc(NCCNS(C)(=O)=O)cc(Nc2cnccn2)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H23FN8O2S.ClH/c1-13(14-3-5-15(20)6-4-14)25-19-27-16(22-9-10-24-31(2,29)30)11-17(28-19)26-18-12-21-7-8-23-18;/h3-8,11-13,24H,9-10H2,1-2H3,(H3,22,23,25,26,27,28);1H/t13-;/m0./s1
InChIKeyILPRWROFDOLXPK-ZOWNYOTGSA-N
XLogP2.71
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride (CID 56603081) is N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride is C[C@H](Nc1nc(NCCNS(C)(=O)=O)cc(Nc2cnccn2)n1)c1ccc(F)cc1.Cl.
What is the InChIKey of N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is ILPRWROFDOLXPK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H23FN8O2S.ClH/c1-13(14-3-5-15(20)6-4-14)25-19-27-16(22-9-10-24-31(2,29)30)11-17(28-19)26-18-12-21-7-8-23-18;/h3-8,11-13,24H,9-10H2,1-2H3,(H3,22,23,25,26,27,28);1H/t13-;/m0./s1.
What are the key properties of N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride?
N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 482.97 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 56603081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).