[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate

C18H21F2N5O2S — CID 171087639

IUPAC[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESNSc1ccc(Nc2ncc(C3CCC(OC(=O)NCC(F)F)C3)cn2)cc1
InChIInChI=1S/C18H21F2N5O2S/c19-16(20)10-24-18(26)27-14-4-1-11(7-14)12-8-22-17(23-9-12)25-13-2-5-15(28-21)6-3-13/h2-3,5-6,8-9,11,14,16H,1,4,7,10,21H2,(H,24,26)(H,22,23,25)
InChIKeyOTEJHBVRVRWAJV-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.81
Rot. Bonds7

About [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate

[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (PubChem CID 171087639) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
PubChem CID171087639
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC Name[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESNSc1ccc(Nc2ncc(C3CCC(OC(=O)NCC(F)F)C3)cn2)cc1
InChIInChI=1S/C18H21F2N5O2S/c19-16(20)10-24-18(26)27-14-4-1-11(7-14)12-8-22-17(23-9-12)25-13-2-5-15(28-21)6-3-13/h2-3,5-6,8-9,11,14,16H,1,4,7,10,21H2,(H,24,26)(H,22,23,25)
InChIKeyOTEJHBVRVRWAJV-UHFFFAOYSA-N
XLogP3.81
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The IUPAC name of [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (CID 171087639) is [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is NSc1ccc(Nc2ncc(C3CCC(OC(=O)NCC(F)F)C3)cn2)cc1.
What is the InChIKey of [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The InChIKey is OTEJHBVRVRWAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c19-16(20)10-24-18(26)27-14-4-1-11(7-14)12-8-22-17(23-9-12)25-13-2-5-15(28-21)6-3-13/h2-3,5-6,8-9,11,14,16H,1,4,7,10,21H2,(H,24,26)(H,22,23,25).
What are the key properties of [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 409.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 171087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).