[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C21H27N5OS — CID 118729807

IUPAC[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C21H27N5OS/c1-3-10-22-21-23-13(2)18(20-25-16-6-4-5-7-17(16)28-20)19(26-21)24-15-9-8-14(11-15)12-27/h4-7,14-15,27H,3,8-12H2,1-2H3,(H2,22,23,24,26)/t14-,15+/m1/s1
InChIKeyQHEQXKNUSGSEDG-CABCVRRESA-N
MW397.55 g/mol
LogP4.46
Rot. Bonds7

About [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 118729807) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID118729807
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C21H27N5OS/c1-3-10-22-21-23-13(2)18(20-25-16-6-4-5-7-17(16)28-20)19(26-21)24-15-9-8-14(11-15)12-27/h4-7,14-15,27H,3,8-12H2,1-2H3,(H2,22,23,24,26)/t14-,15+/m1/s1
InChIKeyQHEQXKNUSGSEDG-CABCVRRESA-N
XLogP4.46
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 118729807) is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is QHEQXKNUSGSEDG-CABCVRRESA-N. The full InChI is InChI=1S/C21H27N5OS/c1-3-10-22-21-23-13(2)18(20-25-16-6-4-5-7-17(16)28-20)19(26-21)24-15-9-8-14(11-15)12-27/h4-7,14-15,27H,3,8-12H2,1-2H3,(H2,22,23,24,26)/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 397.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 118729807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).