5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C21H23N7O3S — CID 72942037

IUPAC5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(CO)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H23N7O3S/c1-13-4-5-14(10-19(13)32(22,30)31)24-21-23-9-8-20(25-21)27(2)15-6-7-16-17(11-15)26-28(3)18(16)12-29/h4-11,29H,12H2,1-3H3,(H2,22,30,31)(H,23,24,25)
InChIKeyKRXYEFGZHAJXHW-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.32
Rot. Bonds6

About 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 72942037) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID72942037
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(CO)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H23N7O3S/c1-13-4-5-14(10-19(13)32(22,30)31)24-21-23-9-8-20(25-21)27(2)15-6-7-16-17(11-15)26-28(3)18(16)12-29/h4-11,29H,12H2,1-3H3,(H2,22,30,31)(H,23,24,25)
InChIKeyKRXYEFGZHAJXHW-UHFFFAOYSA-N
XLogP2.32
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Pazopanib
CID 10113978
Pazopanib Hydrochloride
CID 11525740
3-({4-[methyl(3-methyl-1H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 21956341
Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)amino)-2-pyrimidinyl)amino)-2-methyl-
CID 68319455
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949548
3-[{2-[(1,1-Dioxido-2,3-Dihydro-1,2-Benzothiazol-6-Yl)amino]pyrimidin-4-Yl}(1h-Indazol-4-Yl)amino]propan-1-Ol
CID 24750726
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949702
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
2-[{2-[(1,1-Dioxido-2,3-Dihydro-1,2-Benzothiazol-6-Yl)amino]pyrimidin-4-Yl}(1h-Indazol-4-Yl)amino]ethanol
CID 24750883
3-[[4-[(1,3-Dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 24949545

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 72942037) is 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2nccc(N(C)c3ccc4c(CO)n(C)nc4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is KRXYEFGZHAJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-13-4-5-14(10-19(13)32(22,30)31)24-21-23-9-8-20(25-21)27(2)15-6-7-16-17(11-15)26-28(3)18(16)12-29/h4-11,29H,12H2,1-3H3,(H2,22,30,31)(H,23,24,25).
What are the key properties of 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 453.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(hydroxymethyl)-2-methylindazol-6-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 72942037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).