4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide

C18H24BrN5O3S — CID 24856734

IUPAC4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
SMILESC[C@@H](Nc1nc(Nc2ccc(C(=O)N=S(C)(C)=O)cc2)ncc1Br)C(C)(C)O
InChIInChI=1S/C18H24BrN5O3S/c1-11(18(2,3)26)21-15-14(19)10-20-17(23-15)22-13-8-6-12(7-9-13)16(25)24-28(4,5)27/h6-11,26H,1-5H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyUXVREQZUXBGSMF-LLVKDONJSA-N
MW470.39 g/mol
LogP3.42
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide (PubChem CID 24856734) has the molecular formula C18H24BrN5O3S and a molecular weight of 470.39 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
PubChem CID24856734
Molecular FormulaC18H24BrN5O3S
Molecular Weight470.39 g/mol
Exact Mass469.08
IUPAC Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
SMILESC[C@@H](Nc1nc(Nc2ccc(C(=O)N=S(C)(C)=O)cc2)ncc1Br)C(C)(C)O
InChIInChI=1S/C18H24BrN5O3S/c1-11(18(2,3)26)21-15-14(19)10-20-17(23-15)22-13-8-6-12(7-9-13)16(25)24-28(4,5)27/h6-11,26H,1-5H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyUXVREQZUXBGSMF-LLVKDONJSA-N
XLogP3.42
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide (CID 24856734) is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide is C[C@@H](Nc1nc(Nc2ccc(C(=O)N=S(C)(C)=O)cc2)ncc1Br)C(C)(C)O.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide?
The InChIKey is UXVREQZUXBGSMF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24BrN5O3S/c1-11(18(2,3)26)21-15-14(19)10-20-17(23-15)22-13-8-6-12(7-9-13)16(25)24-28(4,5)27/h6-11,26H,1-5H3,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide?
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide has a molecular weight of 470.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide is sourced from PubChem (CID 24856734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).