4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C29H17FN4O3 — CID 170558045

IUPAC4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1cc(=O)oc2cc(Oc3ncnc4c3c(-c3ccc(C#N)cc3)cn4-c3ccccc3F)ccc12
InChIInChI=1S/C29H17FN4O3/c1-17-12-26(35)37-25-13-20(10-11-21(17)25)36-29-27-22(19-8-6-18(14-31)7-9-19)15-34(28(27)32-16-33-29)24-5-3-2-4-23(24)30/h2-13,15-16H,1H3
InChIKeyRLRVRRAPGUVRGA-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.31
Rot. Bonds4

About 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 170558045) has the molecular formula C29H17FN4O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID170558045
Molecular FormulaC29H17FN4O3
Molecular Weight488.48 g/mol
Exact Mass488.13
IUPAC Name4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1cc(=O)oc2cc(Oc3ncnc4c3c(-c3ccc(C#N)cc3)cn4-c3ccccc3F)ccc12
InChIInChI=1S/C29H17FN4O3/c1-17-12-26(35)37-25-13-20(10-11-21(17)25)36-29-27-22(19-8-6-18(14-31)7-9-19)15-34(28(27)32-16-33-29)24-5-3-2-4-23(24)30/h2-13,15-16H,1H3
InChIKeyRLRVRRAPGUVRGA-UHFFFAOYSA-N
XLogP6.31
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 170558045) is 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is Cc1cc(=O)oc2cc(Oc3ncnc4c3c(-c3ccc(C#N)cc3)cn4-c3ccccc3F)ccc12.
What is the InChIKey of 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is RLRVRRAPGUVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17FN4O3/c1-17-12-26(35)37-25-13-20(10-11-21(17)25)36-29-27-22(19-8-6-18(14-31)7-9-19)15-34(28(27)32-16-33-29)24-5-3-2-4-23(24)30/h2-13,15-16H,1H3.
What are the key properties of 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 488.48 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluorophenyl)-4-(4-methyl-2-oxochromen-7-yl)oxypyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 170558045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).