4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol

C25H34FN5O2S — CID 123477433

IUPAC4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)CNCc1cnc(Nc2ccc3ncsc3c2)cc1NC1CC(C(C)(C)O)C1
InChIInChI=1S/C25H34FN5O2S/c1-24(2,32)16-7-18(8-16)30-20-10-23(31-17-5-6-19-21(9-17)34-14-29-19)28-12-15(20)11-27-13-22(26)25(3,4)33/h5-6,9-10,12,14,16,18,22,27,32-33H,7-8,11,13H2,1-4H3,(H2,28,30,31)
InChIKeyRJJCLUGOLSJVPQ-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.59
Rot. Bonds10

About 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol

4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol (PubChem CID 123477433) has the molecular formula C25H34FN5O2S and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol
PubChem CID123477433
Molecular FormulaC25H34FN5O2S
Molecular Weight487.65 g/mol
Exact Mass487.24
IUPAC Name4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)CNCc1cnc(Nc2ccc3ncsc3c2)cc1NC1CC(C(C)(C)O)C1
InChIInChI=1S/C25H34FN5O2S/c1-24(2,32)16-7-18(8-16)30-20-10-23(31-17-5-6-19-21(9-17)34-14-29-19)28-12-15(20)11-27-13-22(26)25(3,4)33/h5-6,9-10,12,14,16,18,22,27,32-33H,7-8,11,13H2,1-4H3,(H2,28,30,31)
InChIKeyRJJCLUGOLSJVPQ-UHFFFAOYSA-N
XLogP4.59
TPSA102.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol?
The IUPAC name of 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol (CID 123477433) is 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol?
The canonical SMILES for 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol is CC(C)(O)C(F)CNCc1cnc(Nc2ccc3ncsc3c2)cc1NC1CC(C(C)(C)O)C1.
What is the InChIKey of 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol?
The InChIKey is RJJCLUGOLSJVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2S/c1-24(2,32)16-7-18(8-16)30-20-10-23(31-17-5-6-19-21(9-17)34-14-29-19)28-12-15(20)11-27-13-22(26)25(3,4)33/h5-6,9-10,12,14,16,18,22,27,32-33H,7-8,11,13H2,1-4H3,(H2,28,30,31).
What are the key properties of 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol?
4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol has a molecular weight of 487.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-benzothiazol-6-ylamino)-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]-3-pyridinyl]methylamino]-3-fluoro-2-methylbutan-2-ol is sourced from PubChem (CID 123477433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).