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

C24H27N5OS2 — CID 70643925

IUPAC[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1csc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)c1
InChIInChI=1S/C24H27N5OS2/c1-14-9-18(31-13-14)11-25-24-26-15(2)21(23-28-19-5-3-4-6-20(19)32-23)22(29-24)27-17-8-7-16(10-17)12-30/h3-6,9,13,16-17,30H,7-8,10-12H2,1-2H3,(H2,25,26,27,29)/t16-,17+/m1/s1
InChIKeyBRYMXEKMFSWEBN-SJORKVTESA-N
MW465.65 g/mol
LogP5.62
Rot. Bonds7

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

[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643925) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643925
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC Name[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1csc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)c1
InChIInChI=1S/C24H27N5OS2/c1-14-9-18(31-13-14)11-25-24-26-15(2)21(23-28-19-5-3-4-6-20(19)32-23)22(29-24)27-17-8-7-16(10-17)12-30/h3-6,9,13,16-17,30H,7-8,10-12H2,1-2H3,(H2,25,26,27,29)/t16-,17+/m1/s1
InChIKeyBRYMXEKMFSWEBN-SJORKVTESA-N
XLogP5.62
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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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-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643925) is [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1csc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)c1.
What is the InChIKey of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is BRYMXEKMFSWEBN-SJORKVTESA-N. The full InChI is InChI=1S/C24H27N5OS2/c1-14-9-18(31-13-14)11-25-24-26-15(2)21(23-28-19-5-3-4-6-20(19)32-23)22(29-24)27-17-8-7-16(10-17)12-30/h3-6,9,13,16-17,30H,7-8,10-12H2,1-2H3,(H2,25,26,27,29)/t16-,17+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 465.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).