ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

C18H18Cl2N4O3 — CID 144978836

IUPACethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC.COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O3.C2H6/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17;1-2/h2,4,6H,3,5H2,1H3,(H2,19,20,21);1-2H3
InChIKeyCHGCMLZYXQKYSW-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.56
Rot. Bonds1

About ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 144978836) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
PubChem CID144978836
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Nameethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC.COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O3.C2H6/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17;1-2/h2,4,6H,3,5H2,1H3,(H2,19,20,21);1-2H3
InChIKeyCHGCMLZYXQKYSW-UHFFFAOYSA-N
XLogP4.56
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

US10508109, Example 38
CID 140914594
US10508109, Example 62
CID 140914607
US10508109, Example 167
CID 140914694
US10508109, Example 138
CID 140914742
4-[2-Chloro-3-[(3-fluorophenyl)methoxy]phenyl]-5-ethylpyrrolo[3,2-d]pyrimidine
CID 57555471
4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 69166010
(3-{2,4-Dichloro-5-[2-chloro-9-(4-methoxy-benzyl)-9H-purin-6-yl]-phenoxy}-propyl)-dimethyl-amine
CID 57780882
2-Chloro-6-[2,4-dichloro-5-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-9-(4-methoxy-benzyl)-9H-purine
CID 57780894
2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275834
2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(1H-imidazol-2-ylmethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275841
Ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59275937
2-amino-N-cyclobutyl-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275964

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 144978836) is ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is CC.COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.
What is the InChIKey of ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is CHGCMLZYXQKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3.C2H6/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17;1-2/h2,4,6H,3,5H2,1H3,(H2,19,20,21);1-2H3.
What are the key properties of ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 409.27 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 144978836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).