[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C23H23FN6OS — CID 70643890

IUPAC[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2cccc(F)c2)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C23H23FN6OS/c1-13-20(22-29-18-11-25-8-7-19(18)32-22)21(27-17-6-5-14(9-17)12-31)30-23(26-13)28-16-4-2-3-15(24)10-16/h2-4,7-8,10-11,14,17,31H,5-6,9,12H2,1H3,(H2,26,27,28,30)/t14-,17+/m1/s1
InChIKeyAYOCWUXPODMCKJ-PBHICJAKSA-N
MW450.54 g/mol
LogP4.91
Rot. Bonds6

About [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643890) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643890
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2cccc(F)c2)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C23H23FN6OS/c1-13-20(22-29-18-11-25-8-7-19(18)32-22)21(27-17-6-5-14(9-17)12-31)30-23(26-13)28-16-4-2-3-15(24)10-16/h2-4,7-8,10-11,14,17,31H,5-6,9,12H2,1H3,(H2,26,27,28,30)/t14-,17+/m1/s1
InChIKeyAYOCWUXPODMCKJ-PBHICJAKSA-N
XLogP4.91
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643890) is [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(Nc2cccc(F)c2)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1.
What is the InChIKey of [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is AYOCWUXPODMCKJ-PBHICJAKSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-13-20(22-29-18-11-25-8-7-19(18)32-22)21(27-17-6-5-14(9-17)12-31)30-23(26-13)28-16-4-2-3-15(24)10-16/h2-4,7-8,10-11,14,17,31H,5-6,9,12H2,1H3,(H2,26,27,28,30)/t14-,17+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 450.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).