[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C22H30N6O2 — CID 117084725

IUPAC[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(CCNc2nc(N3CCCC3CO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)28-14-24-19-20(23-11-10-16-6-8-18(30-3)9-7-16)25-22(26-21(19)28)27-12-4-5-17(27)13-29/h6-9,14-15,17,29H,4-5,10-13H2,1-3H3,(H,23,25,26)
InChIKeyDGCDSVUSBKABJO-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.03
Rot. Bonds8

About [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117084725) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117084725
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(CCNc2nc(N3CCCC3CO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)28-14-24-19-20(23-11-10-16-6-8-18(30-3)9-7-16)25-22(26-21(19)28)27-12-4-5-17(27)13-29/h6-9,14-15,17,29H,4-5,10-13H2,1-3H3,(H,23,25,26)
InChIKeyDGCDSVUSBKABJO-UHFFFAOYSA-N
XLogP3.03
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-8-yl]pyrrolidin-2-yl]methanol
CID 117084444
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117085845
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 59408909
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-amine
CID 117082898
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117080461
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 117084725) is [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is COc1ccc(CCNc2nc(N3CCCC3CO)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is DGCDSVUSBKABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)28-14-24-19-20(23-11-10-16-6-8-18(30-3)9-7-16)25-22(26-21(19)28)27-12-4-5-17(27)13-29/h6-9,14-15,17,29H,4-5,10-13H2,1-3H3,(H,23,25,26).
What are the key properties of [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 410.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117084725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).