2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol

C20H22BrFN8O — CID 170182060

IUPAC2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol
SMILESN/C(=C\c1c(N)c(N)nn1C1CCN(c2ncc(Br)cn2)CC1)c1cc(F)ccc1O
InChIInChI=1S/C20H22BrFN8O/c21-11-9-26-20(27-10-11)29-5-3-13(4-6-29)30-16(18(24)19(25)28-30)8-15(23)14-7-12(22)1-2-17(14)31/h1-2,7-10,13,31H,3-6,23-24H2,(H2,25,28)/b15-8-
InChIKeyIROMSTYUOUZMGN-NVNXTCNLSA-N
MW489.35 g/mol
LogP2.74
Rot. Bonds4

About 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol

2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol (PubChem CID 170182060) has the molecular formula C20H22BrFN8O and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol
PubChem CID170182060
Molecular FormulaC20H22BrFN8O
Molecular Weight489.35 g/mol
Exact Mass488.11
IUPAC Name2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol
SMILESN/C(=C\c1c(N)c(N)nn1C1CCN(c2ncc(Br)cn2)CC1)c1cc(F)ccc1O
InChIInChI=1S/C20H22BrFN8O/c21-11-9-26-20(27-10-11)29-5-3-13(4-6-29)30-16(18(24)19(25)28-30)8-15(23)14-7-12(22)1-2-17(14)31/h1-2,7-10,13,31H,3-6,23-24H2,(H2,25,28)/b15-8-
InChIKeyIROMSTYUOUZMGN-NVNXTCNLSA-N
XLogP2.74
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol?
The IUPAC name of 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol (CID 170182060) is 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol?
The canonical SMILES for 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol is N/C(=C\c1c(N)c(N)nn1C1CCN(c2ncc(Br)cn2)CC1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol?
The InChIKey is IROMSTYUOUZMGN-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H22BrFN8O/c21-11-9-26-20(27-10-11)29-5-3-13(4-6-29)30-16(18(24)19(25)28-30)8-15(23)14-7-12(22)1-2-17(14)31/h1-2,7-10,13,31H,3-6,23-24H2,(H2,25,28)/b15-8-.
What are the key properties of 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol?
2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol has a molecular weight of 489.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[4,5-diamino-2-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]ethenyl]-4-fluorophenol is sourced from PubChem (CID 170182060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).