4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine

C22H20ClN5O2S — CID 118025395

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C22H20ClN5O2S/c23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h1-9,13-15,24H,10-12H2,(H,25,26,27)/t15-/m1/s1
InChIKeyUWCAYOTWUPDDRN-OAHLLOKOSA-N
MW453.96 g/mol
LogP3.76
Rot. Bonds5

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 118025395) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID118025395
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C22H20ClN5O2S/c23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h1-9,13-15,24H,10-12H2,(H,25,26,27)/t15-/m1/s1
InChIKeyUWCAYOTWUPDDRN-OAHLLOKOSA-N
XLogP3.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine (CID 118025395) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCNC3)ncc2Cl)c2ccccc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is UWCAYOTWUPDDRN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h1-9,13-15,24H,10-12H2,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 453.96 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118025395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).