(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C24H24ClN5O4S — CID 130270613

IUPAC(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OCCS(C)(=O)=O)n3)cc21
InChIInChI=1S/C24H24ClN5O4S/c1-24(14-31)13-28-22-16(12-26)9-15(10-18(22)24)19-5-6-27-23(29-19)30-20-11-17(25)3-4-21(20)34-7-8-35(2,32)33/h3-6,9-11,28,31H,7-8,13-14H2,1-2H3,(H,27,29,30)/t24-/m1/s1
InChIKeyKHGSDZZIEZYNNI-XMMPIXPASA-N
MW514.01 g/mol
LogP3.51
Rot. Bonds8

About (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270613) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270613
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC Name(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OCCS(C)(=O)=O)n3)cc21
InChIInChI=1S/C24H24ClN5O4S/c1-24(14-31)13-28-22-16(12-26)9-15(10-18(22)24)19-5-6-27-23(29-19)30-20-11-17(25)3-4-21(20)34-7-8-35(2,32)33/h3-6,9-11,28,31H,7-8,13-14H2,1-2H3,(H,27,29,30)/t24-/m1/s1
InChIKeyKHGSDZZIEZYNNI-XMMPIXPASA-N
XLogP3.51
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270613) is (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)ccc4OCCS(C)(=O)=O)n3)cc21.
What is the InChIKey of (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is KHGSDZZIEZYNNI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-24(14-31)13-28-22-16(12-26)9-15(10-18(22)24)19-5-6-27-23(29-19)30-20-11-17(25)3-4-21(20)34-7-8-35(2,32)33/h3-6,9-11,28,31H,7-8,13-14H2,1-2H3,(H,27,29,30)/t24-/m1/s1.
What are the key properties of (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 514.01 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).