2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol

C18H22FN7O — CID 69186816

IUPAC2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Nc2cc(NCCO)nc(NC(C)c3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C18H22FN7O/c1-11-9-17(26-25-11)22-16-10-15(20-7-8-27)23-18(24-16)21-12(2)13-3-5-14(19)6-4-13/h3-6,9-10,12,27H,7-8H2,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyMNQSSTBWQDCGBR-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.97
Rot. Bonds8

About 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol

2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol (PubChem CID 69186816) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol
PubChem CID69186816
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Nc2cc(NCCO)nc(NC(C)c3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C18H22FN7O/c1-11-9-17(26-25-11)22-16-10-15(20-7-8-27)23-18(24-16)21-12(2)13-3-5-14(19)6-4-13/h3-6,9-10,12,27H,7-8H2,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyMNQSSTBWQDCGBR-UHFFFAOYSA-N
XLogP2.97
TPSA110.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol (CID 69186816) is 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol is Cc1cc(Nc2cc(NCCO)nc(NC(C)c3ccc(F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is MNQSSTBWQDCGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-11-9-17(26-25-11)22-16-10-15(20-7-8-27)23-18(24-16)21-12(2)13-3-5-14(19)6-4-13/h3-6,9-10,12,27H,7-8H2,1-2H3,(H4,20,21,22,23,24,25,26).
What are the key properties of 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol?
2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 371.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 69186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).