ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine

C30H43Cl3N12O6 — CID 157487175

IUPACethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(NCCN3CCOCC3)nc(Cl)nc21.NCCN1CCOCC1
InChIInChI=1S/C15H21ClN6O3.C9H8Cl2N4O2.C6H14N2O/c1-2-25-11(23)9-22-10-18-12-13(19-15(16)20-14(12)22)17-3-4-21-5-7-24-8-6-21;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;7-1-2-8-3-5-9-6-4-8/h10H,2-9H2,1H3,(H,17,19,20);4H,2-3H2,1H3;1-7H2
InChIKeyBWVUKXXYUUCPBI-UHFFFAOYSA-N
MW774.11 g/mol
LogP1.76
Rot. Bonds12

About ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine

ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine (PubChem CID 157487175) has the molecular formula C30H43Cl3N12O6 and a molecular weight of 774.11 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
PubChem CID157487175
Molecular FormulaC30H43Cl3N12O6
Molecular Weight774.11 g/mol
Exact Mass772.25
IUPAC Nameethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(NCCN3CCOCC3)nc(Cl)nc21.NCCN1CCOCC1
InChIInChI=1S/C15H21ClN6O3.C9H8Cl2N4O2.C6H14N2O/c1-2-25-11(23)9-22-10-18-12-13(19-15(16)20-14(12)22)17-3-4-21-5-7-24-8-6-21;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;7-1-2-8-3-5-9-6-4-8/h10H,2-9H2,1H3,(H,17,19,20);4H,2-3H2,1H3;1-7H2
InChIKeyBWVUKXXYUUCPBI-UHFFFAOYSA-N
XLogP1.76
TPSA202.79 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.11
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine?
The IUPAC name of ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine (CID 157487175) is ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine.
What is the SMILES notation for ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine?
The canonical SMILES for ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine is CCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(NCCN3CCOCC3)nc(Cl)nc21.NCCN1CCOCC1.
What is the InChIKey of ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine?
The InChIKey is BWVUKXXYUUCPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O3.C9H8Cl2N4O2.C6H14N2O/c1-2-25-11(23)9-22-10-18-12-13(19-15(16)20-14(12)22)17-3-4-21-5-7-24-8-6-21;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;7-1-2-8-3-5-9-6-4-8/h10H,2-9H2,1H3,(H,17,19,20);4H,2-3H2,1H3;1-7H2.
What are the key properties of ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine?
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine has a molecular weight of 774.11 g/mol, XLogP of 1.76, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine is sourced from PubChem (CID 157487175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).