(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone

C17H17N3O5 — CID 52951494

IUPAC(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ncc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2n1
InChIInChI=1S/C17H17N3O5/c1-22-12-5-9(6-13(23-2)15(12)24-3)14(21)10-7-18-16-11(10)8-19-17(20-16)25-4/h5-8H,1-4H3,(H,18,19,20)
InChIKeyONEUVIAHGIRCSB-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.22
Rot. Bonds6

About (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone

(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52951494) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52951494
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ncc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2n1
InChIInChI=1S/C17H17N3O5/c1-22-12-5-9(6-13(23-2)15(12)24-3)14(21)10-7-18-16-11(10)8-19-17(20-16)25-4/h5-8H,1-4H3,(H,18,19,20)
InChIKeyONEUVIAHGIRCSB-UHFFFAOYSA-N
XLogP2.22
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 52951494) is (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1ncc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2n1.
What is the InChIKey of (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ONEUVIAHGIRCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-22-12-5-9(6-13(23-2)15(12)24-3)14(21)10-7-18-16-11(10)8-19-17(20-16)25-4/h5-8H,1-4H3,(H,18,19,20).
What are the key properties of (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone?
(2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 343.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).