N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide

C20H20FN5OS — CID 137396073

IUPACN-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide
SMILESNc1ncc(-c2ccc(-c3ccccc3NS(=O)N3CCCC3)cc2F)cn1
InChIInChI=1S/C20H20FN5OS/c21-18-11-14(7-8-16(18)15-12-23-20(22)24-13-15)17-5-1-2-6-19(17)25-28(27)26-9-3-4-10-26/h1-2,5-8,11-13,25H,3-4,9-10H2,(H2,22,23,24)
InChIKeyDKELIZUHVBUCIS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.62
Rot. Bonds5

About N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide

N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide (PubChem CID 137396073) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide
PubChem CID137396073
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC NameN-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide
SMILESNc1ncc(-c2ccc(-c3ccccc3NS(=O)N3CCCC3)cc2F)cn1
InChIInChI=1S/C20H20FN5OS/c21-18-11-14(7-8-16(18)15-12-23-20(22)24-13-15)17-5-1-2-6-19(17)25-28(27)26-9-3-4-10-26/h1-2,5-8,11-13,25H,3-4,9-10H2,(H2,22,23,24)
InChIKeyDKELIZUHVBUCIS-UHFFFAOYSA-N
XLogP3.62
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide?
The IUPAC name of N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide (CID 137396073) is N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide.
What is the SMILES notation for N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide?
The canonical SMILES for N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide is Nc1ncc(-c2ccc(-c3ccccc3NS(=O)N3CCCC3)cc2F)cn1.
What is the InChIKey of N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide?
The InChIKey is DKELIZUHVBUCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-18-11-14(7-8-16(18)15-12-23-20(22)24-13-15)17-5-1-2-6-19(17)25-28(27)26-9-3-4-10-26/h1-2,5-8,11-13,25H,3-4,9-10H2,(H2,22,23,24).
What are the key properties of N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide?
N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide has a molecular weight of 397.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide is sourced from PubChem (CID 137396073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).