(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol

C22H26N8O4S — CID 71698466

IUPAC(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C22H26N8O4S/c1-13-14(9-29-11-18(31)19(32)12-29)10-30(26-13)20-6-7-23-22(25-20)24-15-4-5-17-16(8-15)21(27-28(17)2)35(3,33)34/h4-8,10,18-19,31-32H,9,11-12H2,1-3H3,(H,23,24,25)/t18-,19+
InChIKeyHXCYFHWOPRZEBU-KDURUIRLSA-N
MW498.57 g/mol
LogP0.54
Rot. Bonds6

About (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol

(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol (PubChem CID 71698466) has the molecular formula C22H26N8O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol
PubChem CID71698466
Molecular FormulaC22H26N8O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC Name(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C22H26N8O4S/c1-13-14(9-29-11-18(31)19(32)12-29)10-30(26-13)20-6-7-23-22(25-20)24-15-4-5-17-16(8-15)21(27-28(17)2)35(3,33)34/h4-8,10,18-19,31-32H,9,11-12H2,1-3H3,(H,23,24,25)/t18-,19+
InChIKeyHXCYFHWOPRZEBU-KDURUIRLSA-N
XLogP0.54
TPSA151.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol (CID 71698466) is (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol?
The InChIKey is HXCYFHWOPRZEBU-KDURUIRLSA-N. The full InChI is InChI=1S/C22H26N8O4S/c1-13-14(9-29-11-18(31)19(32)12-29)10-30(26-13)20-6-7-23-22(25-20)24-15-4-5-17-16(8-15)21(27-28(17)2)35(3,33)34/h4-8,10,18-19,31-32H,9,11-12H2,1-3H3,(H,23,24,25)/t18-,19+.
What are the key properties of (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol has a molecular weight of 498.57 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 71698466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).