[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol

C22H21FN6OS — CID 137448049

IUPAC[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOCC1CCC(Nc2nc(Nc3ccncc3F)ncc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21FN6OS/c23-16-11-24-8-7-17(16)28-22-25-10-15(21-27-18-3-1-2-4-19(18)31-21)20(29-22)26-14-6-5-13(9-14)12-30/h1-4,7-8,10-11,13-14,30H,5-6,9,12H2,(H2,24,25,26,28,29)
InChIKeyQTNQJJCRQWIMFM-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.60
Rot. Bonds6

About [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 137448049) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID137448049
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOCC1CCC(Nc2nc(Nc3ccncc3F)ncc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21FN6OS/c23-16-11-24-8-7-17(16)28-22-25-10-15(21-27-18-3-1-2-4-19(18)31-21)20(29-22)26-14-6-5-13(9-14)12-30/h1-4,7-8,10-11,13-14,30H,5-6,9,12H2,(H2,24,25,26,28,29)
InChIKeyQTNQJJCRQWIMFM-UHFFFAOYSA-N
XLogP4.60
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 137448049) is [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol is OCC1CCC(Nc2nc(Nc3ccncc3F)ncc2-c2nc3ccccc3s2)C1.
What is the InChIKey of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is QTNQJJCRQWIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c23-16-11-24-8-7-17(16)28-22-25-10-15(21-27-18-3-1-2-4-19(18)31-21)20(29-22)26-14-6-5-13(9-14)12-30/h1-4,7-8,10-11,13-14,30H,5-6,9,12H2,(H2,24,25,26,28,29).
What are the key properties of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 436.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 137448049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).