2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide

C17H15Cl2N5O2 — CID 129049324

IUPAC2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc21
InChIInChI=1S/C17H15Cl2N5O2/c1-21-12(25)7-24-4-2-9-14(22-17(20)23-16(9)24)13-8-3-5-26-15(8)11(19)6-10(13)18/h2,4,6H,3,5,7H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyGQOALZQDMCQXGA-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.67
Rot. Bonds3

About 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide

2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide (PubChem CID 129049324) has the molecular formula C17H15Cl2N5O2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide
PubChem CID129049324
Molecular FormulaC17H15Cl2N5O2
Molecular Weight392.25 g/mol
Exact Mass391.06
IUPAC Name2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc21
InChIInChI=1S/C17H15Cl2N5O2/c1-21-12(25)7-24-4-2-9-14(22-17(20)23-16(9)24)13-8-3-5-26-15(8)11(19)6-10(13)18/h2,4,6H,3,5,7H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyGQOALZQDMCQXGA-UHFFFAOYSA-N
XLogP2.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide?
The IUPAC name of 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide (CID 129049324) is 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide is CNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc21.
What is the InChIKey of 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide?
The InChIKey is GQOALZQDMCQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2/c1-21-12(25)7-24-4-2-9-14(22-17(20)23-16(9)24)13-8-3-5-26-15(8)11(19)6-10(13)18/h2,4,6H,3,5,7H2,1H3,(H,21,25)(H2,20,22,23).
What are the key properties of 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide?
2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide has a molecular weight of 392.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide is sourced from PubChem (CID 129049324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).