[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C22H33N7OS — CID 117080461

IUPAC[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)N(CCNc1nc(N2CCCC2CO)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C22H33N7OS/c1-15(2)27(16(3)4)10-8-23-20-19-21(29(14-24-19)18-7-11-31-13-18)26-22(25-20)28-9-5-6-17(28)12-30/h7,11,13-17,30H,5-6,8-10,12H2,1-4H3,(H,23,25,26)
InChIKeyXDCSWKZQBFVABK-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.37
Rot. Bonds9

About [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117080461) has the molecular formula C22H33N7OS and a molecular weight of 443.62 g/mol. Its IUPAC name is [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117080461
Molecular FormulaC22H33N7OS
Molecular Weight443.62 g/mol
Exact Mass443.25
IUPAC Name[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)N(CCNc1nc(N2CCCC2CO)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C22H33N7OS/c1-15(2)27(16(3)4)10-8-23-20-19-21(29(14-24-19)18-7-11-31-13-18)26-22(25-20)28-9-5-6-17(28)12-30/h7,11,13-17,30H,5-6,8-10,12H2,1-4H3,(H,23,25,26)
InChIKeyXDCSWKZQBFVABK-UHFFFAOYSA-N
XLogP3.37
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577
[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117085845
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827
6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091747
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 117080461) is [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol is CC(C)N(CCNc1nc(N2CCCC2CO)nc2c1ncn2-c1ccsc1)C(C)C.
What is the InChIKey of [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XDCSWKZQBFVABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7OS/c1-15(2)27(16(3)4)10-8-23-20-19-21(29(14-24-19)18-7-11-31-13-18)26-22(25-20)28-9-5-6-17(28)12-30/h7,11,13-17,30H,5-6,8-10,12H2,1-4H3,(H,23,25,26).
What are the key properties of [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 443.62 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117080461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).