cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol

C23H27N7OS — CID 130246446

IUPACcis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@H]1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H27N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16-17,31H,2-3,5-6,8-9,11-13H2,(H,24,27,28)/t16-,17+/m1/s1
InChIKeyDLSBIWCSKCAYPI-SJORKVTESA-N
MW449.58 g/mol
LogP4.12
Rot. Bonds5

About cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol

cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol (PubChem CID 130246446) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
PubChem CID130246446
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Namecis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@H]1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H27N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16-17,31H,2-3,5-6,8-9,11-13H2,(H,24,27,28)/t16-,17+/m1/s1
InChIKeyDLSBIWCSKCAYPI-SJORKVTESA-N
XLogP4.12
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130228790
2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246233
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
CID 118590066
2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246608
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
CID 100836004
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol (CID 130246446) is cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol is O[C@H]1CCCC[C@H]1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21.
What is the InChIKey of cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol?
The InChIKey is DLSBIWCSKCAYPI-SJORKVTESA-N. The full InChI is InChI=1S/C23H27N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16-17,31H,2-3,5-6,8-9,11-13H2,(H,24,27,28)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol?
cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol has a molecular weight of 449.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 130246446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).