[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C22H26N6O2S2 — CID 154653719

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O2S2/c1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t14-,15-,16+/m0/s1
InChIKeyZLNISBGRYPEVPD-HRCADAONSA-N
MW470.62 g/mol
LogP3.46
Rot. Bonds6

About [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653719) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653719
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O2S2/c1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t14-,15-,16+/m0/s1
InChIKeyZLNISBGRYPEVPD-HRCADAONSA-N
XLogP3.46
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653719) is [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is ZLNISBGRYPEVPD-HRCADAONSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t14-,15-,16+/m0/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).