[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

C22H13Cl2N3O4 — CID 164580701

IUPAC[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCOc1cc(Oc2ccc(C(=O)c3c[nH]c4ncnc(Cl)c34)c(Cl)c2)c2occc2c1
InChIInChI=1S/C22H13Cl2N3O4/c1-29-13-6-11-4-5-30-20(11)17(8-13)31-12-2-3-14(16(23)7-12)19(28)15-9-25-22-18(15)21(24)26-10-27-22/h2-10H,1H3,(H,25,26,27)
InChIKeyLYKCWHIATTUHQK-UHFFFAOYSA-N
MW454.27 g/mol
LogP6.04
Rot. Bonds5

About [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 164580701) has the molecular formula C22H13Cl2N3O4 and a molecular weight of 454.27 g/mol. Its IUPAC name is [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID164580701
Molecular FormulaC22H13Cl2N3O4
Molecular Weight454.27 g/mol
Exact Mass453.03
IUPAC Name[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCOc1cc(Oc2ccc(C(=O)c3c[nH]c4ncnc(Cl)c34)c(Cl)c2)c2occc2c1
InChIInChI=1S/C22H13Cl2N3O4/c1-29-13-6-11-4-5-30-20(11)17(8-13)31-12-2-3-14(16(23)7-12)19(28)15-9-25-22-18(15)21(24)26-10-27-22/h2-10H,1H3,(H,25,26,27)
InChIKeyLYKCWHIATTUHQK-UHFFFAOYSA-N
XLogP6.04
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580572
[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580695
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 134297153
[2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580521
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
CID 134283062
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366973
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
CID 170669790

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 164580701) is [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is COc1cc(Oc2ccc(C(=O)c3c[nH]c4ncnc(Cl)c34)c(Cl)c2)c2occc2c1.
What is the InChIKey of [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is LYKCWHIATTUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O4/c1-29-13-6-11-4-5-30-20(11)17(8-13)31-12-2-3-14(16(23)7-12)19(28)15-9-25-22-18(15)21(24)26-10-27-22/h2-10H,1H3,(H,25,26,27).
What are the key properties of [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 454.27 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 164580701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).