2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine

C27H33N7O4S — CID 117084059

IUPAC2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H33N7O4S/c1-35-21-14-18(15-22(36-2)24(21)37-3)29-25-23-26(34(17-28-23)20-6-13-39-16-20)31-27(30-25)33-7-4-19(5-8-33)32-9-11-38-12-10-32/h6,13-17,19H,4-5,7-12H2,1-3H3,(H,29,30,31)
InChIKeySRMVYFHZFCDVAA-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.95
Rot. Bonds8

About 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine

2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine (PubChem CID 117084059) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
PubChem CID117084059
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H33N7O4S/c1-35-21-14-18(15-22(36-2)24(21)37-3)29-25-23-26(34(17-28-23)20-6-13-39-16-20)31-27(30-25)33-7-4-19(5-8-33)32-9-11-38-12-10-32/h6,13-17,19H,4-5,7-12H2,1-3H3,(H,29,30,31)
InChIKeySRMVYFHZFCDVAA-UHFFFAOYSA-N
XLogP3.95
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine with MolForge

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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
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 53245507
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine (CID 117084059) is 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine.
What is the SMILES notation for 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The canonical SMILES for 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine is COc1cc(Nc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The InChIKey is SRMVYFHZFCDVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-35-21-14-18(15-22(36-2)24(21)37-3)29-25-23-26(34(17-28-23)20-6-13-39-16-20)31-27(30-25)33-7-4-19(5-8-33)32-9-11-38-12-10-32/h6,13-17,19H,4-5,7-12H2,1-3H3,(H,29,30,31).
What are the key properties of 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine has a molecular weight of 551.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine is sourced from PubChem (CID 117084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).