3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol

C17H21FN4OS — CID 171087220

IUPAC3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol
SMILESCC(C)NSc1ccc(Nc2ncc(C3CC(O)C3)cn2)c(F)c1
InChIInChI=1S/C17H21FN4OS/c1-10(2)22-24-14-3-4-16(15(18)7-14)21-17-19-8-12(9-20-17)11-5-13(23)6-11/h3-4,7-11,13,22-23H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyKCSGROMXOLHRLF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.60
Rot. Bonds6

About 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol

3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol (PubChem CID 171087220) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol
PubChem CID171087220
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol
SMILESCC(C)NSc1ccc(Nc2ncc(C3CC(O)C3)cn2)c(F)c1
InChIInChI=1S/C17H21FN4OS/c1-10(2)22-24-14-3-4-16(15(18)7-14)21-17-19-8-12(9-20-17)11-5-13(23)6-11/h3-4,7-11,13,22-23H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyKCSGROMXOLHRLF-UHFFFAOYSA-N
XLogP3.60
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol (CID 171087220) is 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol is CC(C)NSc1ccc(Nc2ncc(C3CC(O)C3)cn2)c(F)c1.
What is the InChIKey of 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol?
The InChIKey is KCSGROMXOLHRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-10(2)22-24-14-3-4-16(15(18)7-14)21-17-19-8-12(9-20-17)11-5-13(23)6-11/h3-4,7-11,13,22-23H,5-6H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol?
3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol has a molecular weight of 348.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-4-(propan-2-ylamino)sulfanylanilino]pyrimidin-5-yl]cyclobutan-1-ol is sourced from PubChem (CID 171087220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).