4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride

C11H12BrFN4O3S2 — CID 58981909

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)F)c2)ncc1Br
InChIInChI=1S/C11H12BrFN4O3S2/c1-6(4-18)15-10-8(12)3-14-11(17-10)16-7-2-9(21-5-7)22(13,19)20/h2-3,5-6,18H,4H2,1H3,(H2,14,15,16,17)/t6-/m1/s1
InChIKeyFCEWDSWCOMLHCM-ZCFIWIBFSA-N
MW411.28 g/mol
LogP2.50
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride (PubChem CID 58981909) has the molecular formula C11H12BrFN4O3S2 and a molecular weight of 411.28 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride
PubChem CID58981909
Molecular FormulaC11H12BrFN4O3S2
Molecular Weight411.28 g/mol
Exact Mass409.95
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)F)c2)ncc1Br
InChIInChI=1S/C11H12BrFN4O3S2/c1-6(4-18)15-10-8(12)3-14-11(17-10)16-7-2-9(21-5-7)22(13,19)20/h2-3,5-6,18H,4H2,1H3,(H2,14,15,16,17)/t6-/m1/s1
InChIKeyFCEWDSWCOMLHCM-ZCFIWIBFSA-N
XLogP2.50
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride (CID 58981909) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride is C[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)F)c2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride?
The InChIKey is FCEWDSWCOMLHCM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12BrFN4O3S2/c1-6(4-18)15-10-8(12)3-14-11(17-10)16-7-2-9(21-5-7)22(13,19)20/h2-3,5-6,18H,4H2,1H3,(H2,14,15,16,17)/t6-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride?
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride has a molecular weight of 411.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride is sourced from PubChem (CID 58981909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).