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

C18H17Cl2N5O2 — CID 118587855

IUPAC2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc21
InChIInChI=1S/C18H17Cl2N5O2/c1-2-22-13(26)8-25-5-3-10-15(23-18(21)24-17(10)25)14-9-4-6-27-16(9)12(20)7-11(14)19/h3,5,7H,2,4,6,8H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyYUOXBZATOTYYFU-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.06
Rot. Bonds4

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

2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethylacetamide (PubChem CID 118587855) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 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-ethylacetamide.

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-ethylacetamide
PubChem CID118587855
Molecular FormulaC18H17Cl2N5O2
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Name2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc21
InChIInChI=1S/C18H17Cl2N5O2/c1-2-22-13(26)8-25-5-3-10-15(23-18(21)24-17(10)25)14-9-4-6-27-16(9)12(20)7-11(14)19/h3,5,7H,2,4,6,8H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyYUOXBZATOTYYFU-UHFFFAOYSA-N
XLogP3.06
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.06
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-ethylacetamide?
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-ethylacetamide (CID 118587855) is 2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethylacetamide.
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-ethylacetamide?
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-ethylacetamide is CCNC(=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-ethylacetamide?
The InChIKey is YUOXBZATOTYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-2-22-13(26)8-25-5-3-10-15(23-18(21)24-17(10)25)14-9-4-6-27-16(9)12(20)7-11(14)19/h3,5,7H,2,4,6,8H2,1H3,(H,22,26)(H2,21,23,24).
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-ethylacetamide?
2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethylacetamide has a molecular weight of 406.27 g/mol, XLogP of 3.06, 4 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-ethylacetamide is sourced from PubChem (CID 118587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).