2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide

C14H14Br2N6O3S — CID 58646419

IUPAC2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2cc(Br)c(S(N)(=O)=O)c(C#N)c2)ncc1Br
InChIInChI=1S/C14H14Br2N6O3S/c1-7(6-23)20-13-11(16)5-19-14(22-13)21-9-2-8(4-17)12(10(15)3-9)26(18,24)25/h2-3,5,7,23H,6H2,1H3,(H2,18,24,25)(H2,19,20,21,22)/t7-/m1/s1
InChIKeyMGTMUNYHOPIZPC-SSDOTTSWSA-N
MW506.18 g/mol
LogP2.06
Rot. Bonds6

About 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide

2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide (PubChem CID 58646419) has the molecular formula C14H14Br2N6O3S and a molecular weight of 506.18 g/mol. Its IUPAC name is 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
PubChem CID58646419
Molecular FormulaC14H14Br2N6O3S
Molecular Weight506.18 g/mol
Exact Mass503.92
IUPAC Name2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2cc(Br)c(S(N)(=O)=O)c(C#N)c2)ncc1Br
InChIInChI=1S/C14H14Br2N6O3S/c1-7(6-23)20-13-11(16)5-19-14(22-13)21-9-2-8(4-17)12(10(15)3-9)26(18,24)25/h2-3,5,7,23H,6H2,1H3,(H2,18,24,25)(H2,19,20,21,22)/t7-/m1/s1
InChIKeyMGTMUNYHOPIZPC-SSDOTTSWSA-N
XLogP2.06
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.18
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide?
The IUPAC name of 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide (CID 58646419) is 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide?
The canonical SMILES for 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide is C[C@H](CO)Nc1nc(Nc2cc(Br)c(S(N)(=O)=O)c(C#N)c2)ncc1Br.
What is the InChIKey of 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide?
The InChIKey is MGTMUNYHOPIZPC-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14Br2N6O3S/c1-7(6-23)20-13-11(16)5-19-14(22-13)21-9-2-8(4-17)12(10(15)3-9)26(18,24)25/h2-3,5,7,23H,6H2,1H3,(H2,18,24,25)(H2,19,20,21,22)/t7-/m1/s1.
What are the key properties of 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide?
2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide has a molecular weight of 506.18 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide is sourced from PubChem (CID 58646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).